4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine

C23H22N4S — CID 3770876

IUPAC4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccncc2)cc1
InChIInChI=1S/C23H22N4S/c1-16-5-8-21(9-6-16)27-22(19-10-12-24-13-11-19)25-26-23(27)28-15-20-14-17(2)4-7-18(20)3/h4-14H,15H2,1-3H3
InChIKeyNBFYMDOMJBXEEI-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.55
Rot. Bonds5

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

4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 3770876) has the molecular formula C23H22N4S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID3770876
Molecular FormulaC23H22N4S
Molecular Weight386.52 g/mol
Exact Mass386.16
IUPAC Name4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccncc2)cc1
InChIInChI=1S/C23H22N4S/c1-16-5-8-21(9-6-16)27-22(19-10-12-24-13-11-19)25-26-23(27)28-15-20-14-17(2)4-7-18(20)3/h4-14H,15H2,1-3H3
InChIKeyNBFYMDOMJBXEEI-UHFFFAOYSA-N
XLogP5.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine
CID 2037386
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206291
4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 124504805
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 31802540
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 27043498
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1272978
3-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901122
1-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4859006

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine (CID 3770876) is 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is NBFYMDOMJBXEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4S/c1-16-5-8-21(9-6-16)27-22(19-10-12-24-13-11-19)25-26-23(27)28-15-20-14-17(2)4-7-18(20)3/h4-14H,15H2,1-3H3.
What are the key properties of 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine?
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 386.52 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 3770876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).