2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide

C23H25ClN4O2S — CID 112781936

IUPAC2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)NC3CCCC3)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O2S/c1-15(22(29)25-18-5-3-4-6-18)31-23-27-26-21(16-7-9-17(24)10-8-16)28(23)19-11-13-20(30-2)14-12-19/h7-15,18H,3-6H2,1-2H3,(H,25,29)
InChIKeyWDEDCZRRRDALFH-UHFFFAOYSA-N
MW457.00 g/mol
LogP5.14
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide

2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide (PubChem CID 112781936) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
PubChem CID112781936
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
SMILESCOc1ccc(-n2c(SC(C)C(=O)NC3CCCC3)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O2S/c1-15(22(29)25-18-5-3-4-6-18)31-23-27-26-21(16-7-9-17(24)10-8-16)28(23)19-11-13-20(30-2)14-12-19/h7-15,18H,3-6H2,1-2H3,(H,25,29)
InChIKeyWDEDCZRRRDALFH-UHFFFAOYSA-N
XLogP5.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781817
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7907283
(2R)-N-cyclopentyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632076
(2R)-N-cyclopentyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7555870
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 78812053
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 112782718
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 25386754
(2S)-N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8527616
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7170050
N-cyclopropyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78502372
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide (CID 112781936) is 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide is COc1ccc(-n2c(SC(C)C(=O)NC3CCCC3)nnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
The InChIKey is WDEDCZRRRDALFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-15(22(29)25-18-5-3-4-6-18)31-23-27-26-21(16-7-9-17(24)10-8-16)28(23)19-11-13-20(30-2)14-12-19/h7-15,18H,3-6H2,1-2H3,(H,25,29).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide has a molecular weight of 457.00 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide is sourced from PubChem (CID 112781936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).