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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Related Compounds

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CID 171547937
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CID 124461651
CID 124461651
CID 20335755
CID 20335755
CID 20335771
CID 20335771
CID 20335779
CID 20335779
CID 20335789
CID 20335789
CID 44553732
CID 44553732
CID 123919541
CID 123919541
CID 169261944
CID 169261944

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).