1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde

C11H18N4O — CID 62656101

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde
SMILESCc1nnc(CN2CCC(C=O)CC2)n1C
InChIInChI=1S/C11H18N4O/c1-9-12-13-11(14(9)2)7-15-5-3-10(8-16)4-6-15/h8,10H,3-7H2,1-2H3
InChIKeyAMIRKOGBIILRNX-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.53
Rot. Bonds3

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde (PubChem CID 62656101) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde
PubChem CID62656101
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde
SMILESCc1nnc(CN2CCC(C=O)CC2)n1C
InChIInChI=1S/C11H18N4O/c1-9-12-13-11(14(9)2)7-15-5-3-10(8-16)4-6-15/h8,10H,3-7H2,1-2H3
InChIKeyAMIRKOGBIILRNX-UHFFFAOYSA-N
XLogP0.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde (CID 62656101) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde is Cc1nnc(CN2CCC(C=O)CC2)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde?
The InChIKey is AMIRKOGBIILRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-9-12-13-11(14(9)2)7-15-5-3-10(8-16)4-6-15/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde has a molecular weight of 222.29 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 62656101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).