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

C12H13FN4OS — CID 54885232

IUPAC3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESO=C(CCSc1ccc(F)cc1)NCc1ncn[nH]1
InChIInChI=1S/C12H13FN4OS/c13-9-1-3-10(4-2-9)19-6-5-12(18)14-7-11-15-8-16-17-11/h1-4,8H,5-7H2,(H,14,18)(H,15,16,17)
InChIKeyCXIKJLQOKCMCAI-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.74
Rot. Bonds6

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

3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 54885232) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID54885232
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESO=C(CCSc1ccc(F)cc1)NCc1ncn[nH]1
InChIInChI=1S/C12H13FN4OS/c13-9-1-3-10(4-2-9)19-6-5-12(18)14-7-11-15-8-16-17-11/h1-4,8H,5-7H2,(H,14,18)(H,15,16,17)
InChIKeyCXIKJLQOKCMCAI-UHFFFAOYSA-N
XLogP1.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 54885232) is 3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is O=C(CCSc1ccc(F)cc1)NCc1ncn[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is CXIKJLQOKCMCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c13-9-1-3-10(4-2-9)19-6-5-12(18)14-7-11-15-8-16-17-11/h1-4,8H,5-7H2,(H,14,18)(H,15,16,17).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 280.33 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 54885232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).