4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine

C9H14N4 — CID 79879244

IUPAC4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine
SMILESCn1ncnc1C=C1CCNCC1
InChIInChI=1S/C9H14N4/c1-13-9(11-7-12-13)6-8-2-4-10-5-3-8/h6-7,10H,2-5H2,1H3
InChIKeyQFBYFTUXVGUDPZ-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.58
Rot. Bonds1

About 4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine

4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine (PubChem CID 79879244) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine.

Molecular Properties

Compound Name4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine
PubChem CID79879244
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine
SMILESCn1ncnc1C=C1CCNCC1
InChIInChI=1S/C9H14N4/c1-13-9(11-7-12-13)6-8-2-4-10-5-3-8/h6-7,10H,2-5H2,1H3
InChIKeyQFBYFTUXVGUDPZ-UHFFFAOYSA-N
XLogP0.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine?
The IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine (CID 79879244) is 4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine.
What is the SMILES notation for 4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine?
The canonical SMILES for 4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine is Cn1ncnc1C=C1CCNCC1.
What is the InChIKey of 4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine?
The InChIKey is QFBYFTUXVGUDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-13-9(11-7-12-13)6-8-2-4-10-5-3-8/h6-7,10H,2-5H2,1H3.
What are the key properties of 4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine?
4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine has a molecular weight of 178.24 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,2,4-triazol-3-yl)methylidene]piperidine is sourced from PubChem (CID 79879244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).