N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

C12H20N6O2 — CID 91768433

IUPACN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
SMILESNc1n[nH]c(CNC(=O)CCN2CCCCCC2=O)n1
InChIInChI=1S/C12H20N6O2/c13-12-15-9(16-17-12)8-14-10(19)5-7-18-6-3-1-2-4-11(18)20/h1-8H2,(H,14,19)(H3,13,15,16,17)
InChIKeyAEZMMIBCQQBZGQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.20
Rot. Bonds5

About N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide (PubChem CID 91768433) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
PubChem CID91768433
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
SMILESNc1n[nH]c(CNC(=O)CCN2CCCCCC2=O)n1
InChIInChI=1S/C12H20N6O2/c13-12-15-9(16-17-12)8-14-10(19)5-7-18-6-3-1-2-4-11(18)20/h1-8H2,(H,14,19)(H3,13,15,16,17)
InChIKeyAEZMMIBCQQBZGQ-UHFFFAOYSA-N
XLogP-0.20
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide 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

3-(5-Amino-1H-1,2,4-triazol-3-yl)-1-(azepan-1-yl)propan-1-one
CID 91704738
2-(2-oxoazepan-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 51077503
N-(7-oxo-1-propylazepan-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxamide
CID 177887993
1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one
CID 50984647
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide
CID 162387307
N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide
CID 162387918
N-[(1R)-3-amino-1-(3-ethyl-1H-1,2,4-triazol-5-yl)-3-oxopropyl]octanamide
CID 162388089
N-[(1R)-3-amino-1-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-oxopropyl]octanamide
CID 166884749
N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pentanamide;molecular hydrogen
CID 178701826
azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 50966169
N-(2-azepan-1-ylethyl)-N-isopropyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide
CID 50967581
1-[2-(3-isobutyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one
CID 50976472

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide?
The IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide (CID 91768433) is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide.
What is the SMILES notation for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide?
The canonical SMILES for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide is Nc1n[nH]c(CNC(=O)CCN2CCCCCC2=O)n1.
What is the InChIKey of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide?
The InChIKey is AEZMMIBCQQBZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c13-12-15-9(16-17-12)8-14-10(19)5-7-18-6-3-1-2-4-11(18)20/h1-8H2,(H,14,19)(H3,13,15,16,17).
What are the key properties of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide?
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide has a molecular weight of 280.33 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide is sourced from PubChem (CID 91768433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).