4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide

C21H15N5O — CID 9083180

IUPAC4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide
SMILESN#Cc1cccc(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c1
InChIInChI=1S/C21H15N5O/c22-13-16-4-3-5-18(12-16)23-21(27)17-10-8-15(9-11-17)14-26-20-7-2-1-6-19(20)24-25-26/h1-12H,14H2,(H,23,27)
InChIKeyRUWFABPNXUFTGQ-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.60
Rot. Bonds4

About 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide

4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide (PubChem CID 9083180) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide
PubChem CID9083180
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide
SMILESN#Cc1cccc(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c1
InChIInChI=1S/C21H15N5O/c22-13-16-4-3-5-18(12-16)23-21(27)17-10-8-15(9-11-17)14-26-20-7-2-1-6-19(20)24-25-26/h1-12H,14H2,(H,23,27)
InChIKeyRUWFABPNXUFTGQ-UHFFFAOYSA-N
XLogP3.60
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzotriazol-1-ylmethyl)-N-pyridin-4-ylbenzamide
CID 27700431
4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide
CID 9073027
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
N-(3-cyanophenyl)-4-(iodomethyl)benzamide
CID 91264729
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974
4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561
N-(3-cyanophenyl)pyridine-4-carboxamide
CID 734714
1-benzyl-N-(3-cyanophenyl)pyrazole-4-carboxamide
CID 26245593
N-(3-cyanophenyl)-4-iodobenzamide
CID 875242
N-(3-cyanophenyl)-4-(methylamino)benzamide
CID 62166375

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide (CID 9083180) is 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide is N#Cc1cccc(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide?
The InChIKey is RUWFABPNXUFTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c22-13-16-4-3-5-18(12-16)23-21(27)17-10-8-15(9-11-17)14-26-20-7-2-1-6-19(20)24-25-26/h1-12H,14H2,(H,23,27).
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide?
4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide has a molecular weight of 353.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide is sourced from PubChem (CID 9083180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).