3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole

C21H17ClF3N5S — CID 2768230

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(Cl)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C21H17ClF3N5S/c1-2-29-19(27-28-20(29)31-13-14-7-6-8-15(22)11-14)17-12-26-30(18(17)21(23,24)25)16-9-4-3-5-10-16/h3-12H,2,13H2,1H3
InChIKeyQPWBFDBGAKUTQS-UHFFFAOYSA-N
MW463.92 g/mol
LogP6.12
Rot. Bonds6

About 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole (PubChem CID 2768230) has the molecular formula C21H17ClF3N5S and a molecular weight of 463.92 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
PubChem CID2768230
Molecular FormulaC21H17ClF3N5S
Molecular Weight463.92 g/mol
Exact Mass463.08
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(Cl)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C21H17ClF3N5S/c1-2-29-19(27-28-20(29)31-13-14-7-6-8-15(22)11-14)17-12-26-30(18(17)21(23,24)25)16-9-4-3-5-10-16/h3-12H,2,13H2,1H3
InChIKeyQPWBFDBGAKUTQS-UHFFFAOYSA-N
XLogP6.12
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole (CID 2768230) is 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole is CCn1c(SCc2cccc(Cl)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
The InChIKey is QPWBFDBGAKUTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5S/c1-2-29-19(27-28-20(29)31-13-14-7-6-8-15(22)11-14)17-12-26-30(18(17)21(23,24)25)16-9-4-3-5-10-16/h3-12H,2,13H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole has a molecular weight of 463.92 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazole is sourced from PubChem (CID 2768230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).