1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one

C17H21N5O3S — CID 131913529

IUPAC1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one
SMILESCOc1cccc(N2CCN(C(=O)CSc3nncn3C)C(C)C2=O)c1
InChIInChI=1S/C17H21N5O3S/c1-12-16(24)22(13-5-4-6-14(9-13)25-3)8-7-21(12)15(23)10-26-17-19-18-11-20(17)2/h4-6,9,11-12H,7-8,10H2,1-3H3
InChIKeyQWQSLXVSPLICCD-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.18
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one

1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one (PubChem CID 131913529) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one
PubChem CID131913529
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one
SMILESCOc1cccc(N2CCN(C(=O)CSc3nncn3C)C(C)C2=O)c1
InChIInChI=1S/C17H21N5O3S/c1-12-16(24)22(13-5-4-6-14(9-13)25-3)8-7-21(12)15(23)10-26-17-19-18-11-20(17)2/h4-6,9,11-12H,7-8,10H2,1-3H3
InChIKeyQWQSLXVSPLICCD-UHFFFAOYSA-N
XLogP1.18
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one with MolForge

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Related Compounds

(3R)-1-(3-methoxyphenyl)-3-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-2-one
CID 95130698
4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 24715973
N-(1-ethyl-1,2,4-triazol-3-yl)-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 46990759
1-(3-methoxyphenyl)-3-methyl-4-(3-methylimidazo[4,5-b]pyridine-6-carbonyl)piperazin-2-one
CID 176506109
4-(3-methoxyphenyl)-2-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]piperazine-1-carboxamide
CID 121499817
(3R)-4-(2-methoxybenzoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 93322353
4-(4-chlorobenzoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 46036252
1-(3-methoxyphenyl)-3-methyl-4-(3-methylbenzoyl)piperazin-2-one
CID 24715974
1-(3,5-dimethoxyphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 24716731
1-(3-methoxyphenyl)-3-methyl-4-(5-propyl-1H-pyrazole-3-carbonyl)piperazin-2-one
CID 46995780
(2S)-N-(2,3-dihydro-1H-inden-2-yl)-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 126441036
1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110885117

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one (CID 131913529) is 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one is COc1cccc(N2CCN(C(=O)CSc3nncn3C)C(C)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one?
The InChIKey is QWQSLXVSPLICCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-12-16(24)22(13-5-4-6-14(9-13)25-3)8-7-21(12)15(23)10-26-17-19-18-11-20(17)2/h4-6,9,11-12H,7-8,10H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one?
1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one has a molecular weight of 375.45 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-methyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-2-one is sourced from PubChem (CID 131913529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).