(2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H21ClN4OS — CID 42410653

IUPAC(2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(C2CCCC2)n1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4OS/c1-11(16(23)19-10-12-6-8-14(18)9-7-12)24-17-20-15(21-22-17)13-4-2-3-5-13/h6-9,11,13H,2-5,10H2,1H3,(H,19,23)(H,20,21,22)/t11-/m0/s1
InChIKeyZCSADDZRUGWDOB-NSHDSACASA-N
MW364.90 g/mol
LogP3.91
Rot. Bonds6

About (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 42410653) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID42410653
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name(2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(C2CCCC2)n1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4OS/c1-11(16(23)19-10-12-6-8-14(18)9-7-12)24-17-20-15(21-22-17)13-4-2-3-5-13/h6-9,11,13H,2-5,10H2,1H3,(H,19,23)(H,20,21,22)/t11-/m0/s1
InChIKeyZCSADDZRUGWDOB-NSHDSACASA-N
XLogP3.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18141096
(2S)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 42410419
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 40803651
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 24600607
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 26745796
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 46621783
(2R)-N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738918
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42411054
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 18170027
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 848333
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 110190021
(2R)-N-[(4-chlorophenyl)methyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylpropanamide
CID 25416730

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 42410653) is (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1n[nH]c(C2CCCC2)n1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is ZCSADDZRUGWDOB-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-11(16(23)19-10-12-6-8-14(18)9-7-12)24-17-20-15(21-22-17)13-4-2-3-5-13/h6-9,11,13H,2-5,10H2,1H3,(H,19,23)(H,20,21,22)/t11-/m0/s1.
What are the key properties of (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 364.90 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 42410653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).