1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone

C20H18N4O3S — CID 16582127

IUPAC1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3c3nc(C)nn23)cc1OC
InChIInChI=1S/C20H18N4O3S/c1-12-21-19-14-6-4-5-7-15(14)22-20(24(19)23-12)28-11-16(25)13-8-9-17(26-2)18(10-13)27-3/h4-10H,11H2,1-3H3
InChIKeyFLLVFLRZZOWQRM-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.58
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone

1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone (PubChem CID 16582127) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
PubChem CID16582127
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3c3nc(C)nn23)cc1OC
InChIInChI=1S/C20H18N4O3S/c1-12-21-19-14-6-4-5-7-15(14)22-20(24(19)23-12)28-11-16(25)13-8-9-17(26-2)18(10-13)27-3/h4-10H,11H2,1-3H3
InChIKeyFLLVFLRZZOWQRM-UHFFFAOYSA-N
XLogP3.58
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
N-[1-[4-[2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24601210
2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone
CID 15993638
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4267164
1-(4-methoxyphenyl)-2-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 16585536
1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 20855850
1-(3,4-dimethoxyphenyl)-2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]ethanone
CID 1249291
5-[3-(4-methoxyphenoxy)propylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 24601166
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanol
CID 16584695
2-[(8,9-dimethoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 20855840
3-(2,4-difluorophenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16532138
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 4094396

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone (CID 16582127) is 1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2nc3ccccc3c3nc(C)nn23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The InChIKey is FLLVFLRZZOWQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12-21-19-14-6-4-5-7-15(14)22-20(24(19)23-12)28-11-16(25)13-8-9-17(26-2)18(10-13)27-3/h4-10H,11H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone has a molecular weight of 394.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 16582127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).