3-methylbenzotriazole-4-carboxamide

C8H8N4O — CID 130625825

IUPAC3-methylbenzotriazole-4-carboxamide
SMILESCn1nnc2cccc(C(N)=O)c21
InChIInChI=1S/C8H8N4O/c1-12-7-5(8(9)13)3-2-4-6(7)10-11-12/h2-4H,1H3,(H2,9,13)
InChIKeyXJJRLWURDKPAEJ-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.07
Rot. Bonds1

About 3-methylbenzotriazole-4-carboxamide

3-methylbenzotriazole-4-carboxamide (PubChem CID 130625825) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 3-methylbenzotriazole-4-carboxamide.

Molecular Properties

Compound Name3-methylbenzotriazole-4-carboxamide
PubChem CID130625825
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name3-methylbenzotriazole-4-carboxamide
SMILESCn1nnc2cccc(C(N)=O)c21
InChIInChI=1S/C8H8N4O/c1-12-7-5(8(9)13)3-2-4-6(7)10-11-12/h2-4H,1H3,(H2,9,13)
InChIKeyXJJRLWURDKPAEJ-UHFFFAOYSA-N
XLogP0.07
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylbenzotriazol-4-yl)acetamide
CID 171505009
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
2-(3-methylbenzotriazol-4-yl)acetaldehyde
CID 83874331
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
1-(3-cyclopropylbenzotriazol-4-yl)ethanone
CID 83880882
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid
CID 112576662
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353
phenazine-1-carboxamide
CID 141278918
2-hydroxybenzene-1,3-dicarboxamide
CID 22594874
3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
CID 112576687
1-chloro-3-[(3-methylbenzotriazol-4-yl)amino]propan-2-ol
CID 168639443

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzotriazole-4-carboxamide?
The IUPAC name of 3-methylbenzotriazole-4-carboxamide (CID 130625825) is 3-methylbenzotriazole-4-carboxamide.
What is the SMILES notation for 3-methylbenzotriazole-4-carboxamide?
The canonical SMILES for 3-methylbenzotriazole-4-carboxamide is Cn1nnc2cccc(C(N)=O)c21.
What is the InChIKey of 3-methylbenzotriazole-4-carboxamide?
The InChIKey is XJJRLWURDKPAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-12-7-5(8(9)13)3-2-4-6(7)10-11-12/h2-4H,1H3,(H2,9,13).
What are the key properties of 3-methylbenzotriazole-4-carboxamide?
3-methylbenzotriazole-4-carboxamide has a molecular weight of 176.18 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzotriazole-4-carboxamide is sourced from PubChem (CID 130625825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).