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

C11H12N4O2S — CID 2339907

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C11H12N4O2S/c1-17-9-5-3-2-4-7(9)8(16)6-18-11-13-10(12)14-15-11/h2-5H,6H2,1H3,(H3,12,13,14,15)
InChIKeyBKOJRIWOQDVGTO-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.37
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone (PubChem CID 2339907) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
PubChem CID2339907
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C11H12N4O2S/c1-17-9-5-3-2-4-7(9)8(16)6-18-11-13-10(12)14-15-11/h2-5H,6H2,1H3,(H3,12,13,14,15)
InChIKeyBKOJRIWOQDVGTO-UHFFFAOYSA-N
XLogP1.37
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)ethanone
CID 732064
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1-benzofuran-2-yl)ethanone
CID 1711492
1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2387951
1-(2,5-Dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 654501
1-(4-methoxy-3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 735700
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(4-phenoxyphenyl)ethanone
CID 2241597
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-4-one
CID 72204289
1-(4-methoxy-3-methylphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 715309
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
CID 155542079
1-(2-Methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162645244
1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 712816
1-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2420708

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone (CID 2339907) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone?
The InChIKey is BKOJRIWOQDVGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-17-9-5-3-2-4-7(9)8(16)6-18-11-13-10(12)14-15-11/h2-5H,6H2,1H3,(H3,12,13,14,15).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone has a molecular weight of 264.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 2339907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).