4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C26H28N4OS — CID 134117950

IUPAC4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(-n2c(SCc3c(C)c(C)c(C)c(C)c3C)nnc2-c2ccncc2)cc1
InChIInChI=1S/C26H28N4OS/c1-16-17(2)19(4)24(20(5)18(16)3)15-32-26-29-28-25(21-11-13-27-14-12-21)30(26)22-7-9-23(31-6)10-8-22/h7-14H,15H2,1-6H3
InChIKeyJVVNBEOKDQTAGV-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.17
Rot. Bonds6

About 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 134117950) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID134117950
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(-n2c(SCc3c(C)c(C)c(C)c(C)c3C)nnc2-c2ccncc2)cc1
InChIInChI=1S/C26H28N4OS/c1-16-17(2)19(4)24(20(5)18(16)3)15-32-26-29-28-25(21-11-13-27-14-12-21)30(26)22-7-9-23(31-6)10-8-22/h7-14H,15H2,1-6H3
InChIKeyJVVNBEOKDQTAGV-UHFFFAOYSA-N
XLogP6.17
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
4-[4-(4-methoxyphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24521386
methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1051365
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16516385
4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 56528048
N-carbamoyl-3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25357345
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
7-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 71905201
1-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4859006
5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133427481
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1132069

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 134117950) is 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is COc1ccc(-n2c(SCc3c(C)c(C)c(C)c(C)c3C)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is JVVNBEOKDQTAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-16-17(2)19(4)24(20(5)18(16)3)15-32-26-29-28-25(21-11-13-27-14-12-21)30(26)22-7-9-23(31-6)10-8-22/h7-14H,15H2,1-6H3.
What are the key properties of 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 444.60 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 134117950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).