(3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one

C16H21N5OS — CID 97194548

IUPAC(3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one
SMILESCCN1CCNC(=O)[C@H]1Cc1ncnn1-c1ccc(SC)cc1
InChIInChI=1S/C16H21N5OS/c1-3-20-9-8-17-16(22)14(20)10-15-18-11-19-21(15)12-4-6-13(23-2)7-5-12/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,22)/t14-/m1/s1
InChIKeyZDTFJQLRJQGYDO-CQSZACIVSA-N
MW331.44 g/mol
LogP1.35
Rot. Bonds5

About (3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one

(3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one (PubChem CID 97194548) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is (3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one
PubChem CID97194548
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name(3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one
SMILESCCN1CCNC(=O)[C@H]1Cc1ncnn1-c1ccc(SC)cc1
InChIInChI=1S/C16H21N5OS/c1-3-20-9-8-17-16(22)14(20)10-15-18-11-19-21(15)12-4-6-13(23-2)7-5-12/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,22)/t14-/m1/s1
InChIKeyZDTFJQLRJQGYDO-CQSZACIVSA-N
XLogP1.35
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one?
The IUPAC name of (3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one (CID 97194548) is (3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one is CCN1CCNC(=O)[C@H]1Cc1ncnn1-c1ccc(SC)cc1.
What is the InChIKey of (3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one?
The InChIKey is ZDTFJQLRJQGYDO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-3-20-9-8-17-16(22)14(20)10-15-18-11-19-21(15)12-4-6-13(23-2)7-5-12/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,22)/t14-/m1/s1.
What are the key properties of (3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one?
(3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one has a molecular weight of 331.44 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-ethyl-3-[[2-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]methyl]piperazin-2-one is sourced from PubChem (CID 97194548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).