2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

C14H14F4N4OS — CID 78764098

IUPAC2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2F)n1C)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H14F4N4OS/c1-8(12(23)19-7-14(16,17)18)24-13-21-20-11(22(13)2)9-5-3-4-6-10(9)15/h3-6,8H,7H2,1-2H3,(H,19,23)
InChIKeyABULECPUBMTNBV-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.78
Rot. Bonds5

About 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78764098) has the molecular formula C14H14F4N4OS and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78764098
Molecular FormulaC14H14F4N4OS
Molecular Weight362.35 g/mol
Exact Mass362.08
IUPAC Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2F)n1C)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H14F4N4OS/c1-8(12(23)19-7-14(16,17)18)24-13-21-20-11(22(13)2)9-5-3-4-6-10(9)15/h3-6,8H,7H2,1-2H3,(H,19,23)
InChIKeyABULECPUBMTNBV-UHFFFAOYSA-N
XLogP2.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 9452340
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114
N-(2-acetylphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234684
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 78703079
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7690491
N-[2-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
CID 46638648
N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141007
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 78669940
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 112780306
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939161
(2R)-N-carbamoyl-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2510094
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 7989752

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 78764098) is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is CC(Sc1nnc(-c2ccccc2F)n1C)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is ABULECPUBMTNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N4OS/c1-8(12(23)19-7-14(16,17)18)24-13-21-20-11(22(13)2)9-5-3-4-6-10(9)15/h3-6,8H,7H2,1-2H3,(H,19,23).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 362.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78764098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).