(2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C17H17ClN4OS2 — CID 95160057

IUPAC(2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESC[C@H](NC(=O)[C@H](C)n1c(-c2cccs2)n[nH]c1=S)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN4OS2/c1-10(12-5-3-6-13(18)9-12)19-16(23)11(2)22-15(20-21-17(22)24)14-7-4-8-25-14/h3-11H,1-2H3,(H,19,23)(H,21,24)/t10-,11-/m0/s1
InChIKeyISDHBKORNFDDJM-QWRGUYRKSA-N
MW392.94 g/mol
LogP4.76
Rot. Bonds5

About (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

(2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 95160057) has the molecular formula C17H17ClN4OS2 and a molecular weight of 392.94 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID95160057
Molecular FormulaC17H17ClN4OS2
Molecular Weight392.94 g/mol
Exact Mass392.05
IUPAC Name(2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESC[C@H](NC(=O)[C@H](C)n1c(-c2cccs2)n[nH]c1=S)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN4OS2/c1-10(12-5-3-6-13(18)9-12)19-16(23)11(2)22-15(20-21-17(22)24)14-7-4-8-25-14/h3-11H,1-2H3,(H,19,23)(H,21,24)/t10-,11-/m0/s1
InChIKeyISDHBKORNFDDJM-QWRGUYRKSA-N
XLogP4.76
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.94
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95151028
(2R)-N-[2-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049768
(2S)-N-(3,4-dichlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52536632
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95284250
N-(3-chloro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 75368868
(2R)-N-(3-fluorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52537554
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 86933101
N-(3-ethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129134
N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 86957844
N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 71881549

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 95160057) is (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is C[C@H](NC(=O)[C@H](C)n1c(-c2cccs2)n[nH]c1=S)c1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is ISDHBKORNFDDJM-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H17ClN4OS2/c1-10(12-5-3-6-13(18)9-12)19-16(23)11(2)22-15(20-21-17(22)24)14-7-4-8-25-14/h3-11H,1-2H3,(H,19,23)(H,21,24)/t10-,11-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
(2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 392.94 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 95160057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).