3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine

C25H25ClN4S — CID 169261988

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine
SMILESCn1nc(-c2ccccc2)nc1-c1nc(Cl)ccc1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H25ClN4S/c1-25(2,3)19-12-10-17(11-13-19)16-31-20-14-15-21(26)27-22(20)24-28-23(29-30(24)4)18-8-6-5-7-9-18/h5-15H,16H2,1-4H3
InChIKeyJDUYCAWXHJEDLC-UHFFFAOYSA-N
MW449.02 g/mol
LogP6.79
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine

3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine (PubChem CID 169261988) has the molecular formula C25H25ClN4S and a molecular weight of 449.02 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine
PubChem CID169261988
Molecular FormulaC25H25ClN4S
Molecular Weight449.02 g/mol
Exact Mass448.15
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine
SMILESCn1nc(-c2ccccc2)nc1-c1nc(Cl)ccc1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H25ClN4S/c1-25(2,3)19-12-10-17(11-13-19)16-31-20-14-15-21(26)27-22(20)24-28-23(29-30(24)4)18-8-6-5-7-9-18/h5-15H,16H2,1-4H3
InChIKeyJDUYCAWXHJEDLC-UHFFFAOYSA-N
XLogP6.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine (CID 169261988) is 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine is Cn1nc(-c2ccccc2)nc1-c1nc(Cl)ccc1SCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine?
The InChIKey is JDUYCAWXHJEDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4S/c1-25(2,3)19-12-10-17(11-13-19)16-31-20-14-15-21(26)27-22(20)24-28-23(29-30(24)4)18-8-6-5-7-9-18/h5-15H,16H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine?
3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine has a molecular weight of 449.02 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-6-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 169261988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).