2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C17H15N3O2S — CID 15991305

IUPAC2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccccc1-c1nc(SCC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C17H15N3O2S/c1-22-15-10-6-5-9-13(15)16-18-17(20-19-16)23-11-14(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,19,20)
InChIKeyYGFUSUFBZSMIQZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.46
Rot. Bonds6

About 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 15991305) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID15991305
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccccc1-c1nc(SCC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C17H15N3O2S/c1-22-15-10-6-5-9-13(15)16-18-17(20-19-16)23-11-14(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,19,20)
InChIKeyYGFUSUFBZSMIQZ-UHFFFAOYSA-N
XLogP3.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.46
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-Phenyl-2-{[5-(2-propoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 15991475
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
5-(2-methoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole
CID 849683
5-(2-Methoxylphenyl)-3-[5-hydroxy-4-pyrone-2-yl-methylmercapto]-4-amino-1,2,4-triazole (6i)
CID 118704743

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 15991305) is 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is COc1ccccc1-c1nc(SCC(=O)c2ccccc2)n[nH]1.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is YGFUSUFBZSMIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-22-15-10-6-5-9-13(15)16-18-17(20-19-16)23-11-14(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,19,20).
What are the key properties of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 325.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 15991305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).