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

C12H6ClF2N5S — CID 62866159

IUPAC2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine
SMILESFc1ccc(F)c(Sc2nc(Cl)nc(-n3ccnc3)n2)c1
InChIInChI=1S/C12H6ClF2N5S/c13-10-17-11(20-4-3-16-6-20)19-12(18-10)21-9-5-7(14)1-2-8(9)15/h1-6H
InChIKeyKEXBYGBFYRRKPD-UHFFFAOYSA-N
MW325.73 g/mol
LogP3.14
Rot. Bonds3

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

2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine (PubChem CID 62866159) has the molecular formula C12H6ClF2N5S and a molecular weight of 325.73 g/mol. Its IUPAC name is 2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine
PubChem CID62866159
Molecular FormulaC12H6ClF2N5S
Molecular Weight325.73 g/mol
Exact Mass325.00
IUPAC Name2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine
SMILESFc1ccc(F)c(Sc2nc(Cl)nc(-n3ccnc3)n2)c1
InChIInChI=1S/C12H6ClF2N5S/c13-10-17-11(20-4-3-16-6-20)19-12(18-10)21-9-5-7(14)1-2-8(9)15/h1-6H
InChIKeyKEXBYGBFYRRKPD-UHFFFAOYSA-N
XLogP3.14
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine (CID 62866159) is 2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine is Fc1ccc(F)c(Sc2nc(Cl)nc(-n3ccnc3)n2)c1.
What is the InChIKey of 2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine?
The InChIKey is KEXBYGBFYRRKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF2N5S/c13-10-17-11(20-4-3-16-6-20)19-12(18-10)21-9-5-7(14)1-2-8(9)15/h1-6H.
What are the key properties of 2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine?
2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine has a molecular weight of 325.73 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,5-difluorophenyl)sulfanyl-6-imidazol-1-yl-1,3,5-triazine is sourced from PubChem (CID 62866159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).