3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one

C24H25ClN4O2S — CID 16513847

IUPAC3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
SMILESCCn1c(Cc2ccccc2)nnc1SC1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H25ClN4O2S/c1-2-28-21(16-17-8-4-3-5-9-17)26-27-24(28)32-20-10-6-7-15-29(23(20)31)22(30)18-11-13-19(25)14-12-18/h3-5,8-9,11-14,20H,2,6-7,10,15-16H2,1H3
InChIKeyUVBITCKIZZRVEZ-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.86
Rot. Bonds6

About 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one

3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one (PubChem CID 16513847) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
PubChem CID16513847
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
SMILESCCn1c(Cc2ccccc2)nnc1SC1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H25ClN4O2S/c1-2-28-21(16-17-8-4-3-5-9-17)26-27-24(28)32-20-10-6-7-15-29(23(20)31)22(30)18-11-13-19(25)14-12-18/h3-5,8-9,11-14,20H,2,6-7,10,15-16H2,1H3
InChIKeyUVBITCKIZZRVEZ-UHFFFAOYSA-N
XLogP4.86
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one with MolForge

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Related Compounds

(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 41170621
(3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41189660
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 4787945
1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 16536101
(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 9267815
2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3575184
(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 32892267
(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
CID 2312396
(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
CID 2312369
(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 40818789
1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 24650046

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one?
The IUPAC name of 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one (CID 16513847) is 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one?
The canonical SMILES for 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one is CCn1c(Cc2ccccc2)nnc1SC1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one?
The InChIKey is UVBITCKIZZRVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-2-28-21(16-17-8-4-3-5-9-17)26-27-24(28)32-20-10-6-7-15-29(23(20)31)22(30)18-11-13-19(25)14-12-18/h3-5,8-9,11-14,20H,2,6-7,10,15-16H2,1H3.
What are the key properties of 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one?
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one has a molecular weight of 469.01 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one is sourced from PubChem (CID 16513847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).