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

C22H18N4O2S — CID 1156619

IUPAC1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18N4O2S/c1-28-19-11-9-16(10-12-19)20(27)15-29-22-25-24-21(17-6-5-13-23-14-17)26(22)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyGHYOKGHRYSXBPH-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.31
Rot. Bonds7

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

1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1156619) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1156619
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18N4O2S/c1-28-19-11-9-16(10-12-19)20(27)15-29-22-25-24-21(17-6-5-13-23-14-17)26(22)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyGHYOKGHRYSXBPH-UHFFFAOYSA-N
XLogP4.31
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
2-[3-[[4-(4-Methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
CID 2984337
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer
CID 1151711
Methyl 5-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 659591
6-(4-methoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662866
6-(4-methoxyphenyl)-3-(pyridin-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663229
N'-({[4-(4-methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)-2-methylbenzohydrazide
CID 1302884
4-(6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-1-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-pyridinium
CID 12005512
3-[4-(2-Methoxy-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid ethyl ester
CID 651394

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1156619) is 1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is GHYOKGHRYSXBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-28-19-11-9-16(10-12-19)20(27)15-29-22-25-24-21(17-6-5-13-23-14-17)26(22)18-7-3-2-4-8-18/h2-14H,15H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 402.48 g/mol, XLogP of 4.31, 7 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-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1156619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).