N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C16H15FN4OS2 — CID 75418669

IUPACN-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCc1cc(F)ccc1NC(=O)C(C)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C16H15FN4OS2/c1-9-8-11(17)5-6-12(9)18-15(22)10(2)21-14(19-20-16(21)23)13-4-3-7-24-13/h3-8,10H,1-2H3,(H,18,22)(H,20,23)
InChIKeyBYXWTNLXEGNSII-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.32
Rot. Bonds4

About N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 75418669) has the molecular formula C16H15FN4OS2 and a molecular weight of 362.46 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID75418669
Molecular FormulaC16H15FN4OS2
Molecular Weight362.46 g/mol
Exact Mass362.07
IUPAC NameN-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCc1cc(F)ccc1NC(=O)C(C)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C16H15FN4OS2/c1-9-8-11(17)5-6-12(9)18-15(22)10(2)21-14(19-20-16(21)23)13-4-3-7-24-13/h3-8,10H,1-2H3,(H,18,22)(H,20,23)
InChIKeyBYXWTNLXEGNSII-UHFFFAOYSA-N
XLogP4.32
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 75418669) is N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is Cc1cc(F)ccc1NC(=O)C(C)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is BYXWTNLXEGNSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS2/c1-9-8-11(17)5-6-12(9)18-15(22)10(2)21-14(19-20-16(21)23)13-4-3-7-24-13/h3-8,10H,1-2H3,(H,18,22)(H,20,23).
What are the key properties of N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 362.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 75418669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).