(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide

C13H23N5O — CID 97209651

IUPAC(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide
SMILESCN1CCCCC[C@H]1C(=O)NCCCn1cnnc1
InChIInChI=1S/C13H23N5O/c1-17-8-4-2-3-6-12(17)13(19)14-7-5-9-18-10-15-16-11-18/h10-12H,2-9H2,1H3,(H,14,19)/t12-/m0/s1
InChIKeyKZUZLRKPEXVMMT-LBPRGKRZSA-N
MW265.36 g/mol
LogP0.66
Rot. Bonds5

About (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide

(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide (PubChem CID 97209651) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide
PubChem CID97209651
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide
SMILESCN1CCCCC[C@H]1C(=O)NCCCn1cnnc1
InChIInChI=1S/C13H23N5O/c1-17-8-4-2-3-6-12(17)13(19)14-7-5-9-18-10-15-16-11-18/h10-12H,2-9H2,1H3,(H,14,19)/t12-/m0/s1
InChIKeyKZUZLRKPEXVMMT-LBPRGKRZSA-N
XLogP0.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-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

4-[(1-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 110837340
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylazepane-2-carboxamide
CID 72885389
1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide
CID 72889342
1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide
CID 143354246
(2R)-N-[3-[(1S,2R)-2-hydroxycyclohexyl]propyl]-1-methylpyrrolidine-2-carboxamide
CID 124857791
1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
CID 72913227
1-methyl-N-(2-pyrazin-2-ylethyl)azepane-2-carboxamide
CID 72838302
N-butyl-1-methylpyrrolidine-2-carboxamide;ethane;formaldehyde
CID 142213067
formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide
CID 154912664
(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
CID 97138987
(2S)-1-methyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 139684981
(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide
CID 97189055

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide?
The IUPAC name of (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide (CID 97209651) is (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide is CN1CCCCC[C@H]1C(=O)NCCCn1cnnc1.
What is the InChIKey of (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide?
The InChIKey is KZUZLRKPEXVMMT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23N5O/c1-17-8-4-2-3-6-12(17)13(19)14-7-5-9-18-10-15-16-11-18/h10-12H,2-9H2,1H3,(H,14,19)/t12-/m0/s1.
What are the key properties of (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide?
(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide has a molecular weight of 265.36 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 97209651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).