1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole

C12H10ClFN6OS — CID 75502256

IUPAC1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole
SMILESCS(=O)c1nncn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C12H10ClFN6OS/c1-22(21)12-17-15-7-19(12)5-8-6-20(18-16-8)9-2-3-11(14)10(13)4-9/h2-4,6-7H,5H2,1H3
InChIKeySNFIDZLTTYQHEA-UHFFFAOYSA-N
MW340.77 g/mol
LogP1.44
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole

1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole (PubChem CID 75502256) has the molecular formula C12H10ClFN6OS and a molecular weight of 340.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole
PubChem CID75502256
Molecular FormulaC12H10ClFN6OS
Molecular Weight340.77 g/mol
Exact Mass340.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole
SMILESCS(=O)c1nncn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C12H10ClFN6OS/c1-22(21)12-17-15-7-19(12)5-8-6-20(18-16-8)9-2-3-11(14)10(13)4-9/h2-4,6-7H,5H2,1H3
InChIKeySNFIDZLTTYQHEA-UHFFFAOYSA-N
XLogP1.44
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole (CID 75502256) is 1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole is CS(=O)c1nncn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole?
The InChIKey is SNFIDZLTTYQHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN6OS/c1-22(21)12-17-15-7-19(12)5-8-6-20(18-16-8)9-2-3-11(14)10(13)4-9/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole?
1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole has a molecular weight of 340.77 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]triazole is sourced from PubChem (CID 75502256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).