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

C20H27N5O3S — CID 55481275

IUPAC3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCc1cccc(N2CCN(C(=O)CSc3n[nH]c(=O)n3CC3CCCO3)CC2)c1
InChIInChI=1S/C20H27N5O3S/c1-15-4-2-5-16(12-15)23-7-9-24(10-8-23)18(26)14-29-20-22-21-19(27)25(20)13-17-6-3-11-28-17/h2,4-5,12,17H,3,6-11,13-14H2,1H3,(H,21,27)
InChIKeyMOOKPZJLNAMLEZ-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.50
Rot. Bonds6

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

3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 55481275) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID55481275
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCc1cccc(N2CCN(C(=O)CSc3n[nH]c(=O)n3CC3CCCO3)CC2)c1
InChIInChI=1S/C20H27N5O3S/c1-15-4-2-5-16(12-15)23-7-9-24(10-8-23)18(26)14-29-20-22-21-19(27)25(20)13-17-6-3-11-28-17/h2,4-5,12,17H,3,6-11,13-14H2,1H3,(H,21,27)
InChIKeyMOOKPZJLNAMLEZ-UHFFFAOYSA-N
XLogP1.50
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 24570958
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 17402806
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
N-(2,3-dimethylphenyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41090273
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943652
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55401442
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41083523
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
N-(2-ethyl-6-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141362
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 55481275) is 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is Cc1cccc(N2CCN(C(=O)CSc3n[nH]c(=O)n3CC3CCCO3)CC2)c1.
What is the InChIKey of 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is MOOKPZJLNAMLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-15-4-2-5-16(12-15)23-7-9-24(10-8-23)18(26)14-29-20-22-21-19(27)25(20)13-17-6-3-11-28-17/h2,4-5,12,17H,3,6-11,13-14H2,1H3,(H,21,27).
What are the key properties of 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 417.54 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55481275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).