3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine

C20H15ClN4S — CID 1156631

IUPAC3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H15ClN4S/c21-17-10-8-15(9-11-17)14-26-20-24-23-19(16-5-4-12-22-13-16)25(20)18-6-2-1-3-7-18/h1-13H,14H2
InChIKeyVTBNIIYUBFVGCC-UHFFFAOYSA-N
MW378.89 g/mol
LogP5.28
Rot. Bonds5

About 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine

3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 1156631) has the molecular formula C20H15ClN4S and a molecular weight of 378.89 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
PubChem CID1156631
Molecular FormulaC20H15ClN4S
Molecular Weight378.89 g/mol
Exact Mass378.07
IUPAC Name3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
SMILESClc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H15ClN4S/c21-17-10-8-15(9-11-17)14-26-20-24-23-19(16-5-4-12-22-13-16)25(20)18-6-2-1-3-7-18/h1-13H,14H2
InChIKeyVTBNIIYUBFVGCC-UHFFFAOYSA-N
XLogP5.28
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.89
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
CID 3168621
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16538426
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
(1S)-1-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 25347181
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridin-2-amine
CID 99800781
4-[4-(4-chlorophenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 126109039
(4-chloro-2-methylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16546253

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine (CID 1156631) is 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine is Clc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is VTBNIIYUBFVGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4S/c21-17-10-8-15(9-11-17)14-26-20-24-23-19(16-5-4-12-22-13-16)25(20)18-6-2-1-3-7-18/h1-13H,14H2.
What are the key properties of 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine?
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 378.89 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1156631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).