3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole

C11H11F2N3OS — CID 91661090

IUPAC3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C11H11F2N3OS/c1-7-14-15-11(16(7)2)6-18(17)8-3-4-9(12)10(13)5-8/h3-5H,6H2,1-2H3
InChIKeyYDCCEJPONSRWFS-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.71
Rot. Bonds3

About 3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole

3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 91661090) has the molecular formula C11H11F2N3OS and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID91661090
Molecular FormulaC11H11F2N3OS
Molecular Weight271.29 g/mol
Exact Mass271.06
IUPAC Name3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CS(=O)c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C11H11F2N3OS/c1-7-14-15-11(16(7)2)6-18(17)8-3-4-9(12)10(13)5-8/h3-5H,6H2,1-2H3
InChIKeyYDCCEJPONSRWFS-UHFFFAOYSA-N
XLogP1.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole (CID 91661090) is 3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CS(=O)c2ccc(F)c(F)c2)n1C.
What is the InChIKey of 3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is YDCCEJPONSRWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3OS/c1-7-14-15-11(16(7)2)6-18(17)8-3-4-9(12)10(13)5-8/h3-5H,6H2,1-2H3.
What are the key properties of 3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole?
3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 271.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)sulfinylmethyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 91661090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).