(5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

C15H17ClN4O3 — CID 164634896

IUPAC(5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCCc3n[nH]c(=O)n32)cc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-23-12-7-6-9(8-10(12)16)17-14(21)11-4-2-3-5-13-18-19-15(22)20(11)13/h6-8,11H,2-5H2,1H3,(H,17,21)(H,19,22)/t11-/m0/s1
InChIKeyNAVWPJJJUZKQEC-NSHDSACASA-N
MW336.78 g/mol
LogP2.14
Rot. Bonds3

About (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

(5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide (PubChem CID 164634896) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
PubChem CID164634896
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name(5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCCc3n[nH]c(=O)n32)cc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-23-12-7-6-9(8-10(12)16)17-14(21)11-4-2-3-5-13-18-19-15(22)20(11)13/h6-8,11H,2-5H2,1H3,(H,17,21)(H,19,22)/t11-/m0/s1
InChIKeyNAVWPJJJUZKQEC-NSHDSACASA-N
XLogP2.14
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide with MolForge

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Related Compounds

(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-2-carboxamide
CID 2648526
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
N-(3-chloro-4-methoxyphenyl)-3-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 110650141
N-(3-chloro-4-methoxyphenyl)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 5308942
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
N-(3-chloro-4-methoxyphenyl)oxane-3-carboxamide
CID 110859516
N-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51174340
N-(3-chloro-4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119263900
N-(3-chloro-4-methoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888266
N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide
CID 154566803
4-amino-N-(3-chloro-4-methoxyphenyl)cyclohexane-1-carboxamide
CID 54928597

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The IUPAC name of (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide (CID 164634896) is (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide.
What is the SMILES notation for (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The canonical SMILES for (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCCc3n[nH]c(=O)n32)cc1Cl.
What is the InChIKey of (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The InChIKey is NAVWPJJJUZKQEC-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-23-12-7-6-9(8-10(12)16)17-14(21)11-4-2-3-5-13-18-19-15(22)20(11)13/h6-8,11H,2-5H2,1H3,(H,17,21)(H,19,22)/t11-/m0/s1.
What are the key properties of (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
(5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide has a molecular weight of 336.78 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3-chloro-4-methoxyphenyl)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide is sourced from PubChem (CID 164634896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).