1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C12H13N3O2S — CID 735700

IUPAC1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncn[nH]2)cc1C
InChIInChI=1S/C12H13N3O2S/c1-8-5-9(3-4-11(8)17-2)10(16)6-18-12-13-7-14-15-12/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyMTINXILNNBUKON-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.10
Rot. Bonds5

About 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 735700) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID735700
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncn[nH]2)cc1C
InChIInChI=1S/C12H13N3O2S/c1-8-5-9(3-4-11(8)17-2)10(16)6-18-12-13-7-14-15-12/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyMTINXILNNBUKON-UHFFFAOYSA-N
XLogP2.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 2084314
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 603206
1-(4-methoxy-3-methylphenyl)-2-[(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)sulfanyl]ethanone
CID 155273620
N-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7976869
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290099
N-(4-methoxy-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9458130
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
CID 1249291
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135929202
2-(dimethylamino)-1-(4-methoxy-3-methylphenyl)ethanone
CID 82077457

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 735700) is 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is COc1ccc(C(=O)CSc2ncn[nH]2)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is MTINXILNNBUKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-5-9(3-4-11(8)17-2)10(16)6-18-12-13-7-14-15-12/h3-5,7H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 263.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 735700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).