2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

C11H5ClF2N6S — CID 62865961

IUPAC2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESFc1ccc(Sc2nc(Cl)nc(-n3cncn3)n2)c(F)c1
InChIInChI=1S/C11H5ClF2N6S/c12-9-17-10(20-5-15-4-16-20)19-11(18-9)21-8-2-1-6(13)3-7(8)14/h1-5H
InChIKeyYAGUIJPNUQBWSM-UHFFFAOYSA-N
MW326.72 g/mol
LogP2.54
Rot. Bonds3

About 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (PubChem CID 62865961) has the molecular formula C11H5ClF2N6S and a molecular weight of 326.72 g/mol. Its IUPAC name is 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
PubChem CID62865961
Molecular FormulaC11H5ClF2N6S
Molecular Weight326.72 g/mol
Exact Mass326.00
IUPAC Name2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESFc1ccc(Sc2nc(Cl)nc(-n3cncn3)n2)c(F)c1
InChIInChI=1S/C11H5ClF2N6S/c12-9-17-10(20-5-15-4-16-20)19-11(18-9)21-8-2-1-6(13)3-7(8)14/h1-5H
InChIKeyYAGUIJPNUQBWSM-UHFFFAOYSA-N
XLogP2.54
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (CID 62865961) is 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is Fc1ccc(Sc2nc(Cl)nc(-n3cncn3)n2)c(F)c1.
What is the InChIKey of 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The InChIKey is YAGUIJPNUQBWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF2N6S/c12-9-17-10(20-5-15-4-16-20)19-11(18-9)21-8-2-1-6(13)3-7(8)14/h1-5H.
What are the key properties of 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine has a molecular weight of 326.72 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 62865961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).