4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine

C9H16N4 — CID 44721353

IUPAC4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1nnc(C)n1C1CCNCC1
InChIInChI=1S/C9H16N4/c1-7-11-12-8(2)13(7)9-3-5-10-6-4-9/h9-10H,3-6H2,1-2H3
InChIKeyXBPPPXAGUDHXJQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.82
Rot. Bonds1

About 4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine

4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine (PubChem CID 44721353) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine
PubChem CID44721353
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine
SMILESCc1nnc(C)n1C1CCNCC1
InChIInChI=1S/C9H16N4/c1-7-11-12-8(2)13(7)9-3-5-10-6-4-9/h9-10H,3-6H2,1-2H3
InChIKeyXBPPPXAGUDHXJQ-UHFFFAOYSA-N
XLogP0.82
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine (CID 44721353) is 4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine is Cc1nnc(C)n1C1CCNCC1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine?
The InChIKey is XBPPPXAGUDHXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-7-11-12-8(2)13(7)9-3-5-10-6-4-9/h9-10H,3-6H2,1-2H3.
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine?
4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine has a molecular weight of 180.25 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 44721353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).