2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde

C15H26N6O — CID 87937473

IUPAC2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde
SMILESCc1c(C2CNCCN2C=O)nnn1CCCN1CCCC1
InChIInChI=1S/C15H26N6O/c1-13-15(14-11-16-5-10-20(14)12-22)17-18-21(13)9-4-8-19-6-2-3-7-19/h12,14,16H,2-11H2,1H3
InChIKeyPHQMCMCDWOZBTM-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.18
Rot. Bonds6

About 2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde

2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde (PubChem CID 87937473) has the molecular formula C15H26N6O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde
PubChem CID87937473
Molecular FormulaC15H26N6O
Molecular Weight306.41 g/mol
Exact Mass306.22
IUPAC Name2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde
SMILESCc1c(C2CNCCN2C=O)nnn1CCCN1CCCC1
InChIInChI=1S/C15H26N6O/c1-13-15(14-11-16-5-10-20(14)12-22)17-18-21(13)9-4-8-19-6-2-3-7-19/h12,14,16H,2-11H2,1H3
InChIKeyPHQMCMCDWOZBTM-UHFFFAOYSA-N
XLogP0.18
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211016
2-(1-methylpiperidin-2-yl)piperazine-1-carbaldehyde
CID 87460061
2-methoxyethyl 5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazole-4-carboxylate
CID 103112156
2-pyrimidin-2-ylpiperazine-1-carbaldehyde
CID 91615217
5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylic acid
CID 62054566
5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 82211172
2-(2H-tetrazole-5-carbonyl)piperazine-1-carbaldehyde
CID 54169129
3-[5-methyl-1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]propan-1-ol
CID 82211180
2-cyclopropylpiperazine-1-carbaldehyde
CID 87187769
1,4-diethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbaldehyde
CID 12037659
2-(1-benzofuran-2-yl)piperazine-1-carbaldehyde
CID 170987579
2-propanoylpiperazine-1-carbaldehyde
CID 22614385

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde (CID 87937473) is 2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde is Cc1c(C2CNCCN2C=O)nnn1CCCN1CCCC1.
What is the InChIKey of 2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde?
The InChIKey is PHQMCMCDWOZBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O/c1-13-15(14-11-16-5-10-20(14)12-22)17-18-21(13)9-4-8-19-6-2-3-7-19/h12,14,16H,2-11H2,1H3.
What are the key properties of 2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde?
2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde has a molecular weight of 306.41 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 87937473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).