N-cyano-2H-benzotriazole-5-carboxamide

C8H5N5O — CID 79194038

IUPACN-cyano-2H-benzotriazole-5-carboxamide
SMILESN#CNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C8H5N5O/c9-4-10-8(14)5-1-2-6-7(3-5)12-13-11-6/h1-3H,(H,10,14)(H,11,12,13)
InChIKeyGKLUTOHBQRQRKT-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.17
Rot. Bonds1

About N-cyano-2H-benzotriazole-5-carboxamide

N-cyano-2H-benzotriazole-5-carboxamide (PubChem CID 79194038) has the molecular formula C8H5N5O and a molecular weight of 187.16 g/mol. Its IUPAC name is N-cyano-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-cyano-2H-benzotriazole-5-carboxamide
PubChem CID79194038
Molecular FormulaC8H5N5O
Molecular Weight187.16 g/mol
Exact Mass187.05
IUPAC NameN-cyano-2H-benzotriazole-5-carboxamide
SMILESN#CNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C8H5N5O/c9-4-10-8(14)5-1-2-6-7(3-5)12-13-11-6/h1-3H,(H,10,14)(H,11,12,13)
InChIKeyGKLUTOHBQRQRKT-UHFFFAOYSA-N
XLogP0.17
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-ethoxy-2H-benzotriazole-5-carboxamide
CID 47143794
N-pyrimidin-2-yl-2H-benzotriazole-5-carboxamide
CID 29368084
N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide
CID 115878496
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
N-(3,5-dimethylphenyl)-2H-benzotriazole-5-carboxamide
CID 17477354
N-[(2R)-2-hydroxypropyl]-2H-benzotriazole-5-carboxamide
CID 83031665
N'-(4-methoxybenzoyl)-2H-benzotriazole-5-carbohydrazide
CID 24535861
N-[3-(ethylcarbamoyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 167951994
N-(1-hydroxy-3-methylbutan-2-yl)-2H-benzotriazole-5-carboxamide
CID 79252072
N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide
CID 110468853
N-(2-ethyl-2-hydroxybutyl)-2H-benzotriazole-5-carboxamide
CID 65114221
N-(2H-benzotriazol-5-yl)-2-cyanoacetamide
CID 168520627

Frequently Asked Questions

What is the IUPAC name of N-cyano-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-cyano-2H-benzotriazole-5-carboxamide (CID 79194038) is N-cyano-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-cyano-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-cyano-2H-benzotriazole-5-carboxamide is N#CNC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-cyano-2H-benzotriazole-5-carboxamide?
The InChIKey is GKLUTOHBQRQRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O/c9-4-10-8(14)5-1-2-6-7(3-5)12-13-11-6/h1-3H,(H,10,14)(H,11,12,13).
What are the key properties of N-cyano-2H-benzotriazole-5-carboxamide?
N-cyano-2H-benzotriazole-5-carboxamide has a molecular weight of 187.16 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 79194038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).