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

C16H23N5 — CID 102797419

IUPAC3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
SMILESCc1ccccc1Cc1nc(N2CC(C)NC(C)C2)n[nH]1
InChIInChI=1S/C16H23N5/c1-11-6-4-5-7-14(11)8-15-18-16(20-19-15)21-9-12(2)17-13(3)10-21/h4-7,12-13,17H,8-10H2,1-3H3,(H,18,19,20)
InChIKeyHFXMIVWCAPFYOU-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.89
Rot. Bonds3

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

3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102797419) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102797419
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
SMILESCc1ccccc1Cc1nc(N2CC(C)NC(C)C2)n[nH]1
InChIInChI=1S/C16H23N5/c1-11-6-4-5-7-14(11)8-15-18-16(20-19-15)21-9-12(2)17-13(3)10-21/h4-7,12-13,17H,8-10H2,1-3H3,(H,18,19,20)
InChIKeyHFXMIVWCAPFYOU-UHFFFAOYSA-N
XLogP1.89
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797241
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797400
(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797858
3,5-dimethyl-1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797272
1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800246
1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-methylpiperidin-3-amine
CID 102798984
3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 103207029
3-methyl-1-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798267
1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793818
3,5-dimethyl-1-[5-(3-methylfuran-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797402
3,5-dimethyl-1-[5-(3-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797254
1-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794329

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine (CID 102797419) is 3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine is Cc1ccccc1Cc1nc(N2CC(C)NC(C)C2)n[nH]1.
What is the InChIKey of 3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is HFXMIVWCAPFYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-11-6-4-5-7-14(11)8-15-18-16(20-19-15)21-9-12(2)17-13(3)10-21/h4-7,12-13,17H,8-10H2,1-3H3,(H,18,19,20).
What are the key properties of 3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine?
3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 285.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102797419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).