1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

C24H21N3O3S — CID 1299092

IUPAC1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIInChI=1S/C24H21N3O3S/c1-16(28)17-12-13-22(30-2)18(14-17)15-31-24-26-25-23(20-10-6-7-11-21(20)29)27(24)19-8-4-3-5-9-19/h3-14,29H,15H2,1-2H3
InChIKeyKXLBYNUMPQWLCA-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.14
Rot. Bonds7

About 1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 1299092) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID1299092
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIInChI=1S/C24H21N3O3S/c1-16(28)17-12-13-22(30-2)18(14-17)15-31-24-26-25-23(20-10-6-7-11-21(20)29)27(24)19-8-4-3-5-9-19/h3-14,29H,15H2,1-2H3
InChIKeyKXLBYNUMPQWLCA-UHFFFAOYSA-N
XLogP5.14
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 1299092) is 1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2O)n1-c1ccccc1.
What is the InChIKey of 1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is KXLBYNUMPQWLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-16(28)17-12-13-22(30-2)18(14-17)15-31-24-26-25-23(20-10-6-7-11-21(20)29)27(24)19-8-4-3-5-9-19/h3-14,29H,15H2,1-2H3.
What are the key properties of 1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 431.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 1299092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).