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

C15H22N4OS2 — CID 95284250

IUPAC(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC[C@H](NC(=O)[C@H](C)n1c(-c2cccs2)n[nH]c1=S)C(C)C
InChIInChI=1S/C15H22N4OS2/c1-5-11(9(2)3)16-14(20)10(4)19-13(17-18-15(19)21)12-7-6-8-22-12/h6-11H,5H2,1-4H3,(H,16,20)(H,18,21)/t10-,11-/m0/s1
InChIKeyCXDSVYMZFDVZCL-QWRGUYRKSA-N
MW338.50 g/mol
LogP3.78
Rot. Bonds6

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

(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 95284250) has the molecular formula C15H22N4OS2 and a molecular weight of 338.50 g/mol. Its IUPAC name is (2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID95284250
Molecular FormulaC15H22N4OS2
Molecular Weight338.50 g/mol
Exact Mass338.12
IUPAC Name(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC[C@H](NC(=O)[C@H](C)n1c(-c2cccs2)n[nH]c1=S)C(C)C
InChIInChI=1S/C15H22N4OS2/c1-5-11(9(2)3)16-14(20)10(4)19-13(17-18-15(19)21)12-7-6-8-22-12/h6-11H,5H2,1-4H3,(H,16,20)(H,18,21)/t10-,11-/m0/s1
InChIKeyCXDSVYMZFDVZCL-QWRGUYRKSA-N
XLogP3.78
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.78
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

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CID 95049780
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
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
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
N-(3-ethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129134
(2R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95151028
(2S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95160057
N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 71881549
(2S)-N-(4-chlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049742
N,N-dimethyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60699471
N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129136
N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129147

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of (2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 95284250) is (2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for (2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CC[C@H](NC(=O)[C@H](C)n1c(-c2cccs2)n[nH]c1=S)C(C)C.
What is the InChIKey of (2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is CXDSVYMZFDVZCL-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H22N4OS2/c1-5-11(9(2)3)16-14(20)10(4)19-13(17-18-15(19)21)12-7-6-8-22-12/h6-11H,5H2,1-4H3,(H,16,20)(H,18,21)/t10-,11-/m0/s1.
What are the key properties of (2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 338.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 95284250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).