1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole

C12H9ClF5N3OS — CID 51030007

IUPAC1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC(F)F
InChIInChI=1S/C12H9ClF5N3OS/c1-6-2-7(13)8(3-9(6)23(22)4-10(14)15)21-5-19-11(20-21)12(16,17)18/h2-3,5,10H,4H2,1H3
InChIKeyWLDCZPPYWCCVCU-UHFFFAOYSA-N
MW373.73 g/mol
LogP3.62
Rot. Bonds4

About 1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole

1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 51030007) has the molecular formula C12H9ClF5N3OS and a molecular weight of 373.73 g/mol. Its IUPAC name is 1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID51030007
Molecular FormulaC12H9ClF5N3OS
Molecular Weight373.73 g/mol
Exact Mass373.01
IUPAC Name1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC(F)F
InChIInChI=1S/C12H9ClF5N3OS/c1-6-2-7(13)8(3-9(6)23(22)4-10(14)15)21-5-19-11(20-21)12(16,17)18/h2-3,5,10H,4H2,1H3
InChIKeyWLDCZPPYWCCVCU-UHFFFAOYSA-N
XLogP3.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.73
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 51030007) is 1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole is Cc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC(F)F.
What is the InChIKey of 1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is WLDCZPPYWCCVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF5N3OS/c1-6-2-7(13)8(3-9(6)23(22)4-10(14)15)21-5-19-11(20-21)12(16,17)18/h2-3,5,10H,4H2,1H3.
What are the key properties of 1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 373.73 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 51030007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).