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

C19H19N3O2S — CID 15991475

IUPAC1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCOc1ccccc1-c1nc(SCC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C19H19N3O2S/c1-2-12-24-17-11-7-6-10-15(17)18-20-19(22-21-18)25-13-16(23)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,21,22)
InChIKeyOBHBHRWYAPGUFA-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.24
Rot. Bonds8

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

1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 15991475) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID15991475
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCOc1ccccc1-c1nc(SCC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C19H19N3O2S/c1-2-12-24-17-11-7-6-10-15(17)18-20-19(22-21-18)25-13-16(23)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,21,22)
InChIKeyOBHBHRWYAPGUFA-UHFFFAOYSA-N
XLogP4.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1314069
2-{[5-(4-Ethoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-phenylethan-1-one
CID 15991477
1-[3-[[4-Amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 2567609
3-{[5-(2-propoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 2958771
1-(4-Bromophenyl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 7901478
2-fluoro-N'-[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 9110092
1-(4-Chlorophenyl)-2-{[5-(4-propoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 15991478
1-(3-Bromo-4-methoxyphenyl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 16016600
2-methoxy-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzamide
CID 32460717
2-{[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-methoxyphenyl)ethanone
CID 715349
[5-(2-Isopropoxy-phenyl)-4H-[1,2,4]triazol-3-yl-sulfanyl]acetic acid
CID 2865041
triazolothiadiazine, 6J
CID 17757161

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 15991475) is 1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCOc1ccccc1-c1nc(SCC(=O)c2ccccc2)n[nH]1.
What is the InChIKey of 1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is OBHBHRWYAPGUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-12-24-17-11-7-6-10-15(17)18-20-19(22-21-18)25-13-16(23)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,21,22).
What are the key properties of 1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 353.45 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 15991475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).