2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile

C12H8ClF3N4OS — CID 51029923

IUPAC2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC#N
InChIInChI=1S/C12H8ClF3N4OS/c1-7-4-8(13)9(5-10(7)22(21)3-2-17)20-6-18-11(19-20)12(14,15)16/h4-6H,3H2,1H3
InChIKeyTWOAZIBBYLFVNM-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.88
Rot. Bonds3

About 2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile

2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile (PubChem CID 51029923) has the molecular formula C12H8ClF3N4OS and a molecular weight of 348.74 g/mol. Its IUPAC name is 2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile
PubChem CID51029923
Molecular FormulaC12H8ClF3N4OS
Molecular Weight348.74 g/mol
Exact Mass348.01
IUPAC Name2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC#N
InChIInChI=1S/C12H8ClF3N4OS/c1-7-4-8(13)9(5-10(7)22(21)3-2-17)20-6-18-11(19-20)12(14,15)16/h4-6H,3H2,1H3
InChIKeyTWOAZIBBYLFVNM-UHFFFAOYSA-N
XLogP2.88
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile?
The IUPAC name of 2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile (CID 51029923) is 2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile.
What is the SMILES notation for 2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile?
The canonical SMILES for 2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile is Cc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)CC#N.
What is the InChIKey of 2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile?
The InChIKey is TWOAZIBBYLFVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4OS/c1-7-4-8(13)9(5-10(7)22(21)3-2-17)20-6-18-11(19-20)12(14,15)16/h4-6H,3H2,1H3.
What are the key properties of 2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile?
2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile has a molecular weight of 348.74 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile is sourced from PubChem (CID 51029923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).