3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine

C15H21N5S — CID 102797359

IUPAC3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESCSc1ccccc1-c1nc(N2CC(C)NC(C)C2)n[nH]1
InChIInChI=1S/C15H21N5S/c1-10-8-20(9-11(2)16-10)15-17-14(18-19-15)12-6-4-5-7-13(12)21-3/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyPFWGDSLMJQJHNX-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.38
Rot. Bonds3

About 3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine

3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102797359) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102797359
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESCSc1ccccc1-c1nc(N2CC(C)NC(C)C2)n[nH]1
InChIInChI=1S/C15H21N5S/c1-10-8-20(9-11(2)16-10)15-17-14(18-19-15)12-6-4-5-7-13(12)21-3/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyPFWGDSLMJQJHNX-UHFFFAOYSA-N
XLogP2.38
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol
CID 136750843
2-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
CID 136678095
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797309
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797316
3,5-dimethyl-1-[5-(3-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797254
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797260
1-[5-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797310
3,5-dimethyl-1-[5-(3-methylfuran-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797402
(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798018
3-methyl-1-[5-(2-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798204
1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797345

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine (CID 102797359) is 3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine is CSc1ccccc1-c1nc(N2CC(C)NC(C)C2)n[nH]1.
What is the InChIKey of 3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is PFWGDSLMJQJHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-10-8-20(9-11(2)16-10)15-17-14(18-19-15)12-6-4-5-7-13(12)21-3/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,18,19).
What are the key properties of 3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine?
3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 303.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[5-(2-methylsulfanylphenyl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102797359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).