2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone

C24H21N3O3S — CID 1399934

IUPAC2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21N3O3S/c1-15-3-7-17(8-4-15)23-25-26-24(27(23)19-10-5-16(2)6-11-19)31-14-22(30)18-9-12-20(28)21(29)13-18/h3-13,28-29H,14H2,1-2H3
InChIKeyCNBOMMRBGMZJQM-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.94
Rot. Bonds6

About 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 1399934) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID1399934
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21N3O3S/c1-15-3-7-17(8-4-15)23-25-26-24(27(23)19-10-5-16(2)6-11-19)31-14-22(30)18-9-12-20(28)21(29)13-18/h3-13,28-29H,14H2,1-2H3
InChIKeyCNBOMMRBGMZJQM-UHFFFAOYSA-N
XLogP4.94
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 1394536
1-(3,4-Dihydroxyphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3878415
2-[4-(4-chlorophenyl)-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 1383304
1-(3,4-Dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1400947
1-(3,4-Dihydroxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 838842
1-(3,4-Dihydroxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1399636
1-(3,4-Dihydroxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 1400246
4-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1521640
1-(3,4-dihydroxyphenyl)-2-(4-phenyl-5-p-tolyl-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1400320
1-(3,4-dihydroxyphenyl)-2-(5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1400627
1-(3,4-dihydroxyphenyl)-2-(4-(4-methoxyphenyl)-5-p-tolyl-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1401217
2-(5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)-1-(3,4-dihydroxyphenyl)ethanone
CID 1413573

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (CID 1399934) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is CNBOMMRBGMZJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15-3-7-17(8-4-15)23-25-26-24(27(23)19-10-5-16(2)6-11-19)31-14-22(30)18-9-12-20(28)21(29)13-18/h3-13,28-29H,14H2,1-2H3.
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 431.52 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 1399934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).