5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine

C22H14ClFN6S — CID 44594961

IUPAC5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine
SMILESFc1cccc(-n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(-n4cncn4)nc3)n2)c1
InChIInChI=1S/C22H14ClFN6S/c23-16-5-7-19(8-6-16)31-20-12-29(18-3-1-2-17(24)10-18)28-22(20)15-4-9-21(26-11-15)30-14-25-13-27-30/h1-14H
InChIKeyLRXCIKPFILOTJL-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.46
Rot. Bonds5

About 5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine

5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine (PubChem CID 44594961) has the molecular formula C22H14ClFN6S and a molecular weight of 448.91 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine
PubChem CID44594961
Molecular FormulaC22H14ClFN6S
Molecular Weight448.91 g/mol
Exact Mass448.07
IUPAC Name5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine
SMILESFc1cccc(-n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(-n4cncn4)nc3)n2)c1
InChIInChI=1S/C22H14ClFN6S/c23-16-5-7-19(8-6-16)31-20-12-29(18-3-1-2-17(24)10-18)28-22(20)15-4-9-21(26-11-15)30-14-25-13-27-30/h1-14H
InChIKeyLRXCIKPFILOTJL-UHFFFAOYSA-N
XLogP5.46
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine (CID 44594961) is 5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine is Fc1cccc(-n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(-n4cncn4)nc3)n2)c1.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine?
The InChIKey is LRXCIKPFILOTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN6S/c23-16-5-7-19(8-6-16)31-20-12-29(18-3-1-2-17(24)10-18)28-22(20)15-4-9-21(26-11-15)30-14-25-13-27-30/h1-14H.
What are the key properties of 5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine?
5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine has a molecular weight of 448.91 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine is sourced from PubChem (CID 44594961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).