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

C24H22N4O3S — CID 11510605

IUPAC1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cn2)cc1
InChIInChI=1S/C24H22N4O3S/c1-16-8-13-22(25-14-16)28-23(19-6-4-5-7-21(19)31-3)26-27-24(28)32-15-20(29)17-9-11-18(30-2)12-10-17/h4-14H,15H2,1-3H3
InChIKeyOTDUHPFCMHPCTI-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.63
Rot. Bonds8

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

1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 11510605) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID11510605
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cn2)cc1
InChIInChI=1S/C24H22N4O3S/c1-16-8-13-22(25-14-16)28-23(19-6-4-5-7-21(19)31-3)26-27-24(28)32-15-20(29)17-9-11-18(30-2)12-10-17/h4-14H,15H2,1-3H3
InChIKeyOTDUHPFCMHPCTI-UHFFFAOYSA-N
XLogP4.63
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2095164
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
4-methoxy-N'-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 1147220
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 4270357
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3994616
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51057164
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 11510605) is 1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cn2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is OTDUHPFCMHPCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16-8-13-22(25-14-16)28-23(19-6-4-5-7-21(19)31-3)26-27-24(28)32-15-20(29)17-9-11-18(30-2)12-10-17/h4-14H,15H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 446.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(5-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 11510605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).