1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine

C17H25N5 — CID 75483250

IUPAC1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
SMILESCc1nc(CN2CCN(Cc3c(C)cccc3C)CC2)n[nH]1
InChIInChI=1S/C17H25N5/c1-13-5-4-6-14(2)16(13)11-21-7-9-22(10-8-21)12-17-18-15(3)19-20-17/h4-6H,7-12H2,1-3H3,(H,18,19,20)
InChIKeyKJMHGFCMTAYZMD-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.05
Rot. Bonds4

About 1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine

1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine (PubChem CID 75483250) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
PubChem CID75483250
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
SMILESCc1nc(CN2CCN(Cc3c(C)cccc3C)CC2)n[nH]1
InChIInChI=1S/C17H25N5/c1-13-5-4-6-14(2)16(13)11-21-7-9-22(10-8-21)12-17-18-15(3)19-20-17/h4-6H,7-12H2,1-3H3,(H,18,19,20)
InChIKeyKJMHGFCMTAYZMD-UHFFFAOYSA-N
XLogP2.05
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine (CID 75483250) is 1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine.
What is the SMILES notation for 1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The canonical SMILES for 1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine is Cc1nc(CN2CCN(Cc3c(C)cccc3C)CC2)n[nH]1.
What is the InChIKey of 1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
The InChIKey is KJMHGFCMTAYZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-13-5-4-6-14(2)16(13)11-21-7-9-22(10-8-21)12-17-18-15(3)19-20-17/h4-6H,7-12H2,1-3H3,(H,18,19,20).
What are the key properties of 1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine?
1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine has a molecular weight of 299.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine is sourced from PubChem (CID 75483250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).