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

C12H10ClFN6S — CID 86790579

IUPAC1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole
SMILESCn1ncnc1SCc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C12H10ClFN6S/c1-19-12(15-7-16-19)21-6-8-5-20(18-17-8)9-2-3-11(14)10(13)4-9/h2-5,7H,6H2,1H3
InChIKeyFIEDCZUUVVZRJC-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.48
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole (PubChem CID 86790579) has the molecular formula C12H10ClFN6S and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole
PubChem CID86790579
Molecular FormulaC12H10ClFN6S
Molecular Weight324.77 g/mol
Exact Mass324.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole
SMILESCn1ncnc1SCc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C12H10ClFN6S/c1-19-12(15-7-16-19)21-6-8-5-20(18-17-8)9-2-3-11(14)10(13)4-9/h2-5,7H,6H2,1H3
InChIKeyFIEDCZUUVVZRJC-UHFFFAOYSA-N
XLogP2.48
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.48
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-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole (CID 86790579) is 1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole is Cn1ncnc1SCc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole?
The InChIKey is FIEDCZUUVVZRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN6S/c1-19-12(15-7-16-19)21-6-8-5-20(18-17-8)9-2-3-11(14)10(13)4-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole?
1-(3-chloro-4-fluorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole has a molecular weight of 324.77 g/mol, XLogP of 2.48, 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-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole is sourced from PubChem (CID 86790579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).