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

C24H24N4O3S — CID 122702018

IUPAC3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine
SMILESCOc1ccc(CSc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)cc1
InChIInChI=1S/C24H24N4O3S/c1-16-12-18(14-25-13-16)23-26-27-24(32-15-17-8-10-19(29-2)11-9-17)28(23)22-20(30-3)6-5-7-21(22)31-4/h5-14H,15H2,1-4H3
InChIKeyYJJDGTYMPZDYCW-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.96
Rot. Bonds8

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

3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine (PubChem CID 122702018) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine.

Molecular Properties

Compound Name3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine
PubChem CID122702018
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine
SMILESCOc1ccc(CSc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)cc1
InChIInChI=1S/C24H24N4O3S/c1-16-12-18(14-25-13-16)23-26-27-24(32-15-17-8-10-19(29-2)11-9-17)28(23)22-20(30-3)6-5-7-21(22)31-4/h5-14H,15H2,1-4H3
InChIKeyYJJDGTYMPZDYCW-UHFFFAOYSA-N
XLogP4.96
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine?
The IUPAC name of 3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine (CID 122702018) is 3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine.
What is the SMILES notation for 3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine?
The canonical SMILES for 3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine is COc1ccc(CSc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)cc1.
What is the InChIKey of 3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine?
The InChIKey is YJJDGTYMPZDYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16-12-18(14-25-13-16)23-26-27-24(32-15-17-8-10-19(29-2)11-9-17)28(23)22-20(30-3)6-5-7-21(22)31-4/h5-14H,15H2,1-4H3.
What are the key properties of 3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine?
3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine has a molecular weight of 448.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-5-methylpyridine is sourced from PubChem (CID 122702018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).