3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

C17H19ClN4O3S — CID 24649406

IUPAC3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(C(=O)CSc2nnc(C3CC3)n2CCC(N)=O)cc1Cl
InChIInChI=1S/C17H19ClN4O3S/c1-25-14-5-4-11(8-12(14)18)13(23)9-26-17-21-20-16(10-2-3-10)22(17)7-6-15(19)24/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,19,24)
InChIKeyOHHOYWXXCORDJC-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.67
Rot. Bonds9

About 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 24649406) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
PubChem CID24649406
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(C(=O)CSc2nnc(C3CC3)n2CCC(N)=O)cc1Cl
InChIInChI=1S/C17H19ClN4O3S/c1-25-14-5-4-11(8-12(14)18)13(23)9-26-17-21-20-16(10-2-3-10)22(17)7-6-15(19)24/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,19,24)
InChIKeyOHHOYWXXCORDJC-UHFFFAOYSA-N
XLogP2.67
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide with MolForge

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 8522943
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545967
3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24649394
3-[3-cyclopropyl-5-[2-oxo-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 39537580
3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 47068580
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040281
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 9378089
3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528193
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 8724282
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 46510904
1-(3-chloro-4-methoxyphenyl)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 8506030
3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31039064

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (CID 24649406) is 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is COc1ccc(C(=O)CSc2nnc(C3CC3)n2CCC(N)=O)cc1Cl.
What is the InChIKey of 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is OHHOYWXXCORDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-25-14-5-4-11(8-12(14)18)13(23)9-26-17-21-20-16(10-2-3-10)22(17)7-6-15(19)24/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,19,24).
What are the key properties of 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 394.88 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 24649406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).