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

C12H13N3O3S — CID 712829

IUPAC1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncn[nH]2)cc1OC
InChIInChI=1S/C12H13N3O3S/c1-17-10-4-3-8(5-11(10)18-2)9(16)6-19-12-13-7-14-15-12/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyHWQKCCRWHIIIJJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.80
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 712829) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID712829
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncn[nH]2)cc1OC
InChIInChI=1S/C12H13N3O3S/c1-17-10-4-3-8(5-11(10)18-2)9(16)6-19-12-13-7-14-15-12/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyHWQKCCRWHIIIJJ-UHFFFAOYSA-N
XLogP1.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 3152695
1-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 585545
1-(1,3-Benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2274803
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 973198
2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)ethanone
CID 732064
1-(3,4-Dimethoxyphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
CID 1257362
1-[4-(Difluoromethoxy)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2343341
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 2343342
1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2387951
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2962925
1-(1,3-Benzodioxol-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16274695
1-(4-methoxy-3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 735700

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 712829) is 1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is COc1ccc(C(=O)CSc2ncn[nH]2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is HWQKCCRWHIIIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-17-10-4-3-8(5-11(10)18-2)9(16)6-19-12-13-7-14-15-12/h3-5,7H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 279.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 712829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).