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

C18H20N4OS2 — CID 95139756

IUPAC(2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)n2c(-c3cccs3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C18H20N4OS2/c1-11-6-7-14(12(2)9-11)10-19-17(23)13(3)22-16(20-21-18(22)24)15-5-4-8-25-15/h4-9,13H,10H2,1-3H3,(H,19,23)(H,21,24)/t13-/m0/s1
InChIKeySEOIFCNOCLBOOY-ZDUSSCGKSA-N
MW372.52 g/mol
LogP4.16
Rot. Bonds5

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

(2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 95139756) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is (2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID95139756
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name(2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCc1ccc(CNC(=O)[C@H](C)n2c(-c3cccs3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C18H20N4OS2/c1-11-6-7-14(12(2)9-11)10-19-17(23)13(3)22-16(20-21-18(22)24)15-5-4-8-25-15/h4-9,13H,10H2,1-3H3,(H,19,23)(H,21,24)/t13-/m0/s1
InChIKeySEOIFCNOCLBOOY-ZDUSSCGKSA-N
XLogP4.16
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.16
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

N-(furan-3-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129147
N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 56585430
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 86958103
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
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
(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-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95284250
(2R)-N-(5-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049773
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 75418669
(2S)-N-(3,4-dichlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52536632
N-(3-ethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129134

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of (2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 95139756) is (2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for (2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is Cc1ccc(CNC(=O)[C@H](C)n2c(-c3cccs3)n[nH]c2=S)c(C)c1.
What is the InChIKey of (2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is SEOIFCNOCLBOOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-11-6-7-14(12(2)9-11)10-19-17(23)13(3)22-16(20-21-18(22)24)15-5-4-8-25-15/h4-9,13H,10H2,1-3H3,(H,19,23)(H,21,24)/t13-/m0/s1.
What are the key properties of (2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
(2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 372.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,4-dimethylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 95139756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).