3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C23H27N5O2S — CID 112795749

IUPAC3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n[nH]c1=O
InChIInChI=1S/C23H27N5O2S/c1-2-28-22(30)24-25-23(28)31-17-20(29)26-13-15-27(16-14-26)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-17H2,1H3,(H,24,30)
InChIKeyULVKDPFNKRQORA-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.62
Rot. Bonds7

About 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 112795749) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID112795749
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n[nH]c1=O
InChIInChI=1S/C23H27N5O2S/c1-2-28-22(30)24-25-23(28)31-17-20(29)26-13-15-27(16-14-26)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-17H2,1H3,(H,24,30)
InChIKeyULVKDPFNKRQORA-UHFFFAOYSA-N
XLogP2.62
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 3722295
4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60704514
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 24570958
1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2198213
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 17253433
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 980305
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-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 34530465
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 40791850
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 112795749) is 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n[nH]c1=O.
What is the InChIKey of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is ULVKDPFNKRQORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-2-28-22(30)24-25-23(28)31-17-20(29)26-13-15-27(16-14-26)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-17H2,1H3,(H,24,30).
What are the key properties of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 437.57 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 112795749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).