5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide

C16H21N5O — CID 169402644

IUPAC5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C16H21N5O/c17-16(22)15-14(18-20-19-15)13-7-5-6-12(10-13)11-21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2,(H2,17,22)(H,18,19,20)
InChIKeyQJQUSADPTGLXGD-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.95
Rot. Bonds4

About 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide

5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 169402644) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide
PubChem CID169402644
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C16H21N5O/c17-16(22)15-14(18-20-19-15)13-7-5-6-12(10-13)11-21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2,(H2,17,22)(H,18,19,20)
InChIKeyQJQUSADPTGLXGD-UHFFFAOYSA-N
XLogP1.95
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide 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

5-[3-(2-piperidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403649
5-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402586
2-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 170503321
5-[3-[(dimethylamino)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169403261
3-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117459650
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381235
5-[3-(furan-2-yl)phenyl]-2H-triazole-4-carboxamide
CID 169402380
5-[2-(2-piperidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403652
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 139355118
5-(3,5-difluorophenyl)-2H-triazole-4-carboxamide
CID 169402046
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide (CID 169402644) is 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is QJQUSADPTGLXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c17-16(22)15-14(18-20-19-15)13-7-5-6-12(10-13)11-21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2,(H2,17,22)(H,18,19,20).
What are the key properties of 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide?
5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).