3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

C12H12F2N4OS — CID 60983694

IUPAC3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESO=C(CCSc1ccc(F)c(F)c1)NCc1ncn[nH]1
InChIInChI=1S/C12H12F2N4OS/c13-9-2-1-8(5-10(9)14)20-4-3-12(19)15-6-11-16-7-17-18-11/h1-2,5,7H,3-4,6H2,(H,15,19)(H,16,17,18)
InChIKeyKGLWEISPHVSDFA-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.88
Rot. Bonds6

About 3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 60983694) has the molecular formula C12H12F2N4OS and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID60983694
Molecular FormulaC12H12F2N4OS
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESO=C(CCSc1ccc(F)c(F)c1)NCc1ncn[nH]1
InChIInChI=1S/C12H12F2N4OS/c13-9-2-1-8(5-10(9)14)20-4-3-12(19)15-6-11-16-7-17-18-11/h1-2,5,7H,3-4,6H2,(H,15,19)(H,16,17,18)
InChIKeyKGLWEISPHVSDFA-UHFFFAOYSA-N
XLogP1.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 60983694) is 3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is O=C(CCSc1ccc(F)c(F)c1)NCc1ncn[nH]1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is KGLWEISPHVSDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4OS/c13-9-2-1-8(5-10(9)14)20-4-3-12(19)15-6-11-16-7-17-18-11/h1-2,5,7H,3-4,6H2,(H,15,19)(H,16,17,18).
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 298.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 60983694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).