1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H22N4O2S — CID 57456485

IUPAC1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C24H22N4O2S/c1-30-21-9-7-19(8-10-21)22(29)17-31-24-27-26-23(20-11-14-25-15-12-20)28(24)16-13-18-5-3-2-4-6-18/h2-12,14-15H,13,16-17H2,1H3
InChIKeyJGMZKVWWDYIGBR-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.57
Rot. Bonds9

About 1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 57456485) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID57456485
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C24H22N4O2S/c1-30-21-9-7-19(8-10-21)22(29)17-31-24-27-26-23(20-11-14-25-15-12-20)28(24)16-13-18-5-3-2-4-6-18/h2-12,14-15H,13,16-17H2,1H3
InChIKeyJGMZKVWWDYIGBR-UHFFFAOYSA-N
XLogP4.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 57456485) is 1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JGMZKVWWDYIGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-30-21-9-7-19(8-10-21)22(29)17-31-24-27-26-23(20-11-14-25-15-12-20)28(24)16-13-18-5-3-2-4-6-18/h2-12,14-15H,13,16-17H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 430.53 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 57456485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).