(4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine

C8H14N6 — CID 135965162

IUPAC(4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine
SMILES[H]/N=C(\c1ncn[nH]1)N1CCN(C)CC1
InChIInChI=1S/C8H14N6/c1-13-2-4-14(5-3-13)7(9)8-10-6-11-12-8/h6,9H,2-5H2,1H3,(H,10,11,12)/b9-7+
InChIKeyTWKMBQNHOJRJMF-VQHVLOKHSA-N
MW194.24 g/mol
LogP-0.62
Rot. Bonds1

About (4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine

(4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine (PubChem CID 135965162) has the molecular formula C8H14N6 and a molecular weight of 194.24 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine
PubChem CID135965162
Molecular FormulaC8H14N6
Molecular Weight194.24 g/mol
Exact Mass194.13
IUPAC Name(4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine
SMILES[H]/N=C(\c1ncn[nH]1)N1CCN(C)CC1
InChIInChI=1S/C8H14N6/c1-13-2-4-14(5-3-13)7(9)8-10-6-11-12-8/h6,9H,2-5H2,1H3,(H,10,11,12)/b9-7+
InChIKeyTWKMBQNHOJRJMF-VQHVLOKHSA-N
XLogP-0.62
TPSA71.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine?
The IUPAC name of (4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine (CID 135965162) is (4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine?
The canonical SMILES for (4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine is [H]/N=C(\c1ncn[nH]1)N1CCN(C)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine?
The InChIKey is TWKMBQNHOJRJMF-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H14N6/c1-13-2-4-14(5-3-13)7(9)8-10-6-11-12-8/h6,9H,2-5H2,1H3,(H,10,11,12)/b9-7+.
What are the key properties of (4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine?
(4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine has a molecular weight of 194.24 g/mol, XLogP of -0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanimine is sourced from PubChem (CID 135965162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).