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3413-72-7 molecular structure
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5-[(1E)-3-methyltriaz-1-en-1-yl]-1H-imidazole-4-carboxamide

ChemBase ID: 174850
Molecular Formular: C5H8N6O
Molecular Mass: 168.15662
Monoisotopic Mass: 168.07595891
SMILES and InChIs

SMILES:
[nH]1cnc(c1/N=N/NC)C(=O)N
Canonical SMILES:
CN/N=N/c1c(nc[nH]1)C(=O)N
InChI:
InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H2,6,12)(H,7,10)(H,8,9)
InChIKey:
MVBPAIHFZZKRGD-UHFFFAOYSA-N

Cite this record

CBID:174850 http://www.chembase.cn/molecule-174850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(1E)-3-methyltriaz-1-en-1-yl]-1H-imidazole-4-carboxamide
IUPAC Traditional name
5-[(1E)-3-methyltriaz-1-en-1-yl]-1H-imidazole-4-carboxamide
Synonyms
Monomethyl Triaizeno Imidazole Carboxamide, 3-Methyl(triazenyl)imidazole-4-carboxamide, 5-(3-Methyltriazen-1-yl)imidazole-4-carboxamide, NSC 407347
MTIC
CAS Number
3413-72-7
PubChem SID
164230760
PubChem CID
5463137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M760000 external link Add to cart
PubChem 5463137 external link
Data Source Data ID Price
TRC
M760000 external link Add to cart Please log in.
Data Source Data ID
PubChem 5463137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.895919  H Acceptors
H Donor LogD (pH = 5.5) -0.6568947 
LogD (pH = 7.4) -1.4164703  Log P -0.527565 
Molar Refractivity 55.4288 cm3 Polarizability 15.073547 Å3
Polar Surface Area 108.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M760000 external link
A metabolite of Temozolomide, an antineoplastic.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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