1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde

C12H21N5O — CID 62655758

IUPAC1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde
SMILESCCCCn1nnnc1CN1CCC(C=O)CC1
InChIInChI=1S/C12H21N5O/c1-2-3-6-17-12(13-14-15-17)9-16-7-4-11(10-18)5-8-16/h10-11H,2-9H2,1H3
InChIKeyATDUFHBXAGXGBN-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.88
Rot. Bonds6

About 1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde

1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde (PubChem CID 62655758) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde
PubChem CID62655758
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde
SMILESCCCCn1nnnc1CN1CCC(C=O)CC1
InChIInChI=1S/C12H21N5O/c1-2-3-6-17-12(13-14-15-17)9-16-7-4-11(10-18)5-8-16/h10-11H,2-9H2,1H3
InChIKeyATDUFHBXAGXGBN-UHFFFAOYSA-N
XLogP0.88
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde (CID 62655758) is 1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde is CCCCn1nnnc1CN1CCC(C=O)CC1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde?
The InChIKey is ATDUFHBXAGXGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-2-3-6-17-12(13-14-15-17)9-16-7-4-11(10-18)5-8-16/h10-11H,2-9H2,1H3.
What are the key properties of 1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde?
1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde has a molecular weight of 251.33 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 62655758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).