2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile

C12H9ClF2N4O2S — CID 167891861

IUPAC2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)Cc2ncnn2CC(F)F)cc1Cl
InChIInChI=1S/C12H9ClF2N4O2S/c13-10-3-9(2-1-8(10)4-16)22(20,21)6-12-17-7-18-19(12)5-11(14)15/h1-3,7,11H,5-6H2
InChIKeyQIZLDBPCTLYCDV-UHFFFAOYSA-N
MW346.75 g/mol
LogP2.04
Rot. Bonds5

About 2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile

2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile (PubChem CID 167891861) has the molecular formula C12H9ClF2N4O2S and a molecular weight of 346.75 g/mol. Its IUPAC name is 2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile
PubChem CID167891861
Molecular FormulaC12H9ClF2N4O2S
Molecular Weight346.75 g/mol
Exact Mass346.01
IUPAC Name2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)Cc2ncnn2CC(F)F)cc1Cl
InChIInChI=1S/C12H9ClF2N4O2S/c13-10-3-9(2-1-8(10)4-16)22(20,21)6-12-17-7-18-19(12)5-11(14)15/h1-3,7,11H,5-6H2
InChIKeyQIZLDBPCTLYCDV-UHFFFAOYSA-N
XLogP2.04
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile?
The IUPAC name of 2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile (CID 167891861) is 2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)Cc2ncnn2CC(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile?
The InChIKey is QIZLDBPCTLYCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N4O2S/c13-10-3-9(2-1-8(10)4-16)22(20,21)6-12-17-7-18-19(12)5-11(14)15/h1-3,7,11H,5-6H2.
What are the key properties of 2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile?
2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile has a molecular weight of 346.75 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167891861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).