4H-benzotriazole-5-carboxamide

C7H6N4O — CID 66688465

IUPAC4H-benzotriazole-5-carboxamide
SMILESNC(=O)C1=CC=C2N=NN=C2C1
InChIInChI=1S/C7H6N4O/c8-7(12)4-1-2-5-6(3-4)10-11-9-5/h1-2H,3H2,(H2,8,12)
InChIKeyBJNBDYCHUBNSAU-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.51
Rot. Bonds1

About 4H-benzotriazole-5-carboxamide

4H-benzotriazole-5-carboxamide (PubChem CID 66688465) has the molecular formula C7H6N4O and a molecular weight of 162.15 g/mol. Its IUPAC name is 4H-benzotriazole-5-carboxamide.

Molecular Properties

Compound Name4H-benzotriazole-5-carboxamide
PubChem CID66688465
Molecular FormulaC7H6N4O
Molecular Weight162.15 g/mol
Exact Mass162.05
IUPAC Name4H-benzotriazole-5-carboxamide
SMILESNC(=O)C1=CC=C2N=NN=C2C1
InChIInChI=1S/C7H6N4O/c8-7(12)4-1-2-5-6(3-4)10-11-9-5/h1-2H,3H2,(H2,8,12)
InChIKeyBJNBDYCHUBNSAU-UHFFFAOYSA-N
XLogP0.51
TPSA80.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4H-benzotriazole-5-carboxamide?
The IUPAC name of 4H-benzotriazole-5-carboxamide (CID 66688465) is 4H-benzotriazole-5-carboxamide.
What is the SMILES notation for 4H-benzotriazole-5-carboxamide?
The canonical SMILES for 4H-benzotriazole-5-carboxamide is NC(=O)C1=CC=C2N=NN=C2C1.
What is the InChIKey of 4H-benzotriazole-5-carboxamide?
The InChIKey is BJNBDYCHUBNSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O/c8-7(12)4-1-2-5-6(3-4)10-11-9-5/h1-2H,3H2,(H2,8,12).
What are the key properties of 4H-benzotriazole-5-carboxamide?
4H-benzotriazole-5-carboxamide has a molecular weight of 162.15 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-benzotriazole-5-carboxamide is sourced from PubChem (CID 66688465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).