1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole

C12H8F7N3OS — CID 88989974

IUPAC1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1[S@@](=O)CC(F)(F)F
InChIInChI=1S/C12H8F7N3OS/c1-6-2-7(13)8(3-9(6)24(23)4-11(14,15)16)22-5-20-10(21-22)12(17,18)19/h2-3,5H,4H2,1H3/t24-/m0/s1
InChIKeyWJGYOFLLVPSPKL-DEOSSOPVSA-N
MW375.27 g/mol
LogP3.40
Rot. Bonds3

About 1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole

1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 88989974) has the molecular formula C12H8F7N3OS and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID88989974
Molecular FormulaC12H8F7N3OS
Molecular Weight375.27 g/mol
Exact Mass375.03
IUPAC Name1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1[S@@](=O)CC(F)(F)F
InChIInChI=1S/C12H8F7N3OS/c1-6-2-7(13)8(3-9(6)24(23)4-11(14,15)16)22-5-20-10(21-22)12(17,18)19/h2-3,5H,4H2,1H3/t24-/m0/s1
InChIKeyWJGYOFLLVPSPKL-DEOSSOPVSA-N
XLogP3.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 88989974) is 1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole is Cc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1[S@@](=O)CC(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is WJGYOFLLVPSPKL-DEOSSOPVSA-N. The full InChI is InChI=1S/C12H8F7N3OS/c1-6-2-7(13)8(3-9(6)24(23)4-11(14,15)16)22-5-20-10(21-22)12(17,18)19/h2-3,5H,4H2,1H3/t24-/m0/s1.
What are the key properties of 1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 375.27 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 88989974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).