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

C24H24N4O4S — CID 155549442

IUPAC1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2-n2cccc2)cc(OC)c1OC
InChIInChI=1S/C24H24N4O4S/c1-16-7-9-17(10-8-16)19(29)15-33-24-26-25-23(28(24)27-11-5-6-12-27)18-13-20(30-2)22(32-4)21(14-18)31-3/h5-14H,15H2,1-4H3
InChIKeyCXQNPMVLHSFEBA-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.37
Rot. Bonds9

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

1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 155549442) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID155549442
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2-n2cccc2)cc(OC)c1OC
InChIInChI=1S/C24H24N4O4S/c1-16-7-9-17(10-8-16)19(29)15-33-24-26-25-23(28(24)27-11-5-6-12-27)18-13-20(30-2)22(32-4)21(14-18)31-3/h5-14H,15H2,1-4H3
InChIKeyCXQNPMVLHSFEBA-UHFFFAOYSA-N
XLogP4.37
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 155549442) is 1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2-n2cccc2)cc(OC)c1OC.
What is the InChIKey of 1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is CXQNPMVLHSFEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-16-7-9-17(10-8-16)19(29)15-33-24-26-25-23(28(24)27-11-5-6-12-27)18-13-20(30-2)22(32-4)21(14-18)31-3/h5-14H,15H2,1-4H3.
What are the key properties of 1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 464.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 155549442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).