3-(5-phenyltetrazol-1-yl)hexanal

C13H16N4O — CID 134999980

IUPAC3-(5-phenyltetrazol-1-yl)hexanal
SMILESCCCC(CC=O)n1nnnc1-c1ccccc1
InChIInChI=1S/C13H16N4O/c1-2-6-12(9-10-18)17-13(14-15-16-17)11-7-4-3-5-8-11/h3-5,7-8,10,12H,2,6,9H2,1H3
InChIKeyLRTWSUUXDANEMJ-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.27
Rot. Bonds6

About 3-(5-phenyltetrazol-1-yl)hexanal

3-(5-phenyltetrazol-1-yl)hexanal (PubChem CID 134999980) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(5-phenyltetrazol-1-yl)hexanal.

Molecular Properties

Compound Name3-(5-phenyltetrazol-1-yl)hexanal
PubChem CID134999980
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-(5-phenyltetrazol-1-yl)hexanal
SMILESCCCC(CC=O)n1nnnc1-c1ccccc1
InChIInChI=1S/C13H16N4O/c1-2-6-12(9-10-18)17-13(14-15-16-17)11-7-4-3-5-8-11/h3-5,7-8,10,12H,2,6,9H2,1H3
InChIKeyLRTWSUUXDANEMJ-UHFFFAOYSA-N
XLogP2.27
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62119163
2-[5-(4-bromophenyl)tetrazol-1-yl]pentanoic acid
CID 82226038
3-[5-(2-methyl-4-pyridinyl)tetrazol-1-yl]hexanoic acid
CID 106754449
2-(1-octan-4-yltetrazol-5-yl)aniline
CID 106026899
2-bromo-5-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62117490
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid
CID 107526441
2-[5-(4-aminophenyl)tetrazol-1-yl]hexanoic acid
CID 82226192
2-[5-[(E)-2-phenylethenyl]tetrazol-1-yl]pentanoic acid
CID 82226071
4-[(5-phenyltetrazol-1-yl)methyl]thiomorpholine
CID 11425485
N,N-dimethyl-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419682
4-chloro-3-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62119532
2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
CID 115936270

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyltetrazol-1-yl)hexanal?
The IUPAC name of 3-(5-phenyltetrazol-1-yl)hexanal (CID 134999980) is 3-(5-phenyltetrazol-1-yl)hexanal.
What is the SMILES notation for 3-(5-phenyltetrazol-1-yl)hexanal?
The canonical SMILES for 3-(5-phenyltetrazol-1-yl)hexanal is CCCC(CC=O)n1nnnc1-c1ccccc1.
What is the InChIKey of 3-(5-phenyltetrazol-1-yl)hexanal?
The InChIKey is LRTWSUUXDANEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-6-12(9-10-18)17-13(14-15-16-17)11-7-4-3-5-8-11/h3-5,7-8,10,12H,2,6,9H2,1H3.
What are the key properties of 3-(5-phenyltetrazol-1-yl)hexanal?
3-(5-phenyltetrazol-1-yl)hexanal has a molecular weight of 244.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyltetrazol-1-yl)hexanal is sourced from PubChem (CID 134999980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).