3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C18H25N5O2S — CID 24570958

IUPAC3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)N2CCN(c3cccc(C)c3)CC2)n[nH]c1=O
InChIInChI=1S/C18H25N5O2S/c1-3-7-23-17(25)19-20-18(23)26-13-16(24)22-10-8-21(9-11-22)15-6-4-5-14(2)12-15/h4-6,12H,3,7-11,13H2,1-2H3,(H,19,25)
InChIKeyCDYGMXKNUYOJGM-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.73
Rot. Bonds6

About 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 24570958) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID24570958
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)N2CCN(c3cccc(C)c3)CC2)n[nH]c1=O
InChIInChI=1S/C18H25N5O2S/c1-3-7-23-17(25)19-20-18(23)26-13-16(24)22-10-8-21(9-11-22)15-6-4-5-14(2)12-15/h4-6,12H,3,7-11,13H2,1-2H3,(H,19,25)
InChIKeyCDYGMXKNUYOJGM-UHFFFAOYSA-N
XLogP1.73
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55481275
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8630246
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 112795749
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461417
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461433
2-(4-methoxyphenyl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 35875948
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 24571398
3-cyclopropyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41402253

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 24570958) is 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)N2CCN(c3cccc(C)c3)CC2)n[nH]c1=O.
What is the InChIKey of 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is CDYGMXKNUYOJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-3-7-23-17(25)19-20-18(23)26-13-16(24)22-10-8-21(9-11-22)15-6-4-5-14(2)12-15/h4-6,12H,3,7-11,13H2,1-2H3,(H,19,25).
What are the key properties of 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 375.50 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 24570958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).