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

C21H14ClF2N3S — CID 7207956

IUPAC3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESFc1cc(F)cc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)c1
InChIInChI=1S/C21H14ClF2N3S/c22-19-9-5-4-8-18(19)20-25-26-21(27(20)17-6-2-1-3-7-17)28-13-14-10-15(23)12-16(24)11-14/h1-12H,13H2
InChIKeyCTDXQYBTFJUWOO-UHFFFAOYSA-N
MW413.88 g/mol
LogP6.16
Rot. Bonds5

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

3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 7207956) has the molecular formula C21H14ClF2N3S and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID7207956
Molecular FormulaC21H14ClF2N3S
Molecular Weight413.88 g/mol
Exact Mass413.06
IUPAC Name3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESFc1cc(F)cc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)c1
InChIInChI=1S/C21H14ClF2N3S/c22-19-9-5-4-8-18(19)20-25-26-21(27(20)17-6-2-1-3-7-17)28-13-14-10-15(23)12-16(24)11-14/h1-12H,13H2
InChIKeyCTDXQYBTFJUWOO-UHFFFAOYSA-N
XLogP6.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2218692
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890
methyl 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798870
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole
CID 7123542
3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 3935725
3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793936
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
CID 112771203
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42741487

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 7207956) is 3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is Fc1cc(F)cc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)c1.
What is the InChIKey of 3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is CTDXQYBTFJUWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3S/c22-19-9-5-4-8-18(19)20-25-26-21(27(20)17-6-2-1-3-7-17)28-13-14-10-15(23)12-16(24)11-14/h1-12H,13H2.
What are the key properties of 3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 413.88 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 7207956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).