5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one

C14H15N3O3S — CID 42656115

IUPAC5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Sc1nncn1C)C2
InChIInChI=1S/C14H15N3O3S/c1-17-7-15-16-14(17)21-12-5-8-4-10(19-2)11(20-3)6-9(8)13(12)18/h4,6-7,12H,5H2,1-3H3
InChIKeyQHVQXVVFLDZZOU-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.73
Rot. Bonds4

About 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one

5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one (PubChem CID 42656115) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one
PubChem CID42656115
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Sc1nncn1C)C2
InChIInChI=1S/C14H15N3O3S/c1-17-7-15-16-14(17)21-12-5-8-4-10(19-2)11(20-3)6-9(8)13(12)18/h4,6-7,12H,5H2,1-3H3
InChIKeyQHVQXVVFLDZZOU-UHFFFAOYSA-N
XLogP1.73
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one with MolForge

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Launch Full Analysis

Related Compounds

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-[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-(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-(3,4-dimethoxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 712829
1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 973141
1-(4-methoxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethan-1-one
CID 2402666
Cathepsin X inhibitor Z9
CID 4819173
5,6-dimethoxy-2-((1-methyl-1H-tetrazol-5-yl)thio)-2,3-dihydro-1H-inden-1-one
CID 42654459
1-(1,3-Benzodioxol-5-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162645176

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one (CID 42656115) is 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(Sc1nncn1C)C2.
What is the InChIKey of 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one?
The InChIKey is QHVQXVVFLDZZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-17-7-15-16-14(17)21-12-5-8-4-10(19-2)11(20-3)6-9(8)13(12)18/h4,6-7,12H,5H2,1-3H3.
What are the key properties of 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one has a molecular weight of 305.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 42656115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).