4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole

C15H10ClF2N3S — CID 112842698

IUPAC4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESFc1ccc(F)c(CSc2nncn2-c2cccc(Cl)c2)c1
InChIInChI=1S/C15H10ClF2N3S/c16-11-2-1-3-13(7-11)21-9-19-20-15(21)22-8-10-6-12(17)4-5-14(10)18/h1-7,9H,8H2
InChIKeyNMJXYSYCILTZJZ-UHFFFAOYSA-N
MW337.78 g/mol
LogP4.49
Rot. Bonds4

About 4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole

4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 112842698) has the molecular formula C15H10ClF2N3S and a molecular weight of 337.78 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID112842698
Molecular FormulaC15H10ClF2N3S
Molecular Weight337.78 g/mol
Exact Mass337.03
IUPAC Name4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESFc1ccc(F)c(CSc2nncn2-c2cccc(Cl)c2)c1
InChIInChI=1S/C15H10ClF2N3S/c16-11-2-1-3-13(7-11)21-9-19-20-15(21)22-8-10-6-12(17)4-5-14(10)18/h1-7,9H,8H2
InChIKeyNMJXYSYCILTZJZ-UHFFFAOYSA-N
XLogP4.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chlorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 91150494
4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
CID 47096049
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 86927103
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)propan-1-one
CID 102556553
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 34869362
2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 31801680
3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 110879424
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 86915154
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203
4-(3-chlorophenyl)-3-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 25357022
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 112842698) is 4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole is Fc1ccc(F)c(CSc2nncn2-c2cccc(Cl)c2)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is NMJXYSYCILTZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N3S/c16-11-2-1-3-13(7-11)21-9-19-20-15(21)22-8-10-6-12(17)4-5-14(10)18/h1-7,9H,8H2.
What are the key properties of 4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole?
4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 337.78 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 112842698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).