1-butyl-5-pentan-3-yltriazole-4-carbaldehyde

C12H21N3O — CID 82205293

IUPAC1-butyl-5-pentan-3-yltriazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1C(CC)CC
InChIInChI=1S/C12H21N3O/c1-4-7-8-15-12(10(5-2)6-3)11(9-16)13-14-15/h9-10H,4-8H2,1-3H3
InChIKeyHUISVLKEQJNPQL-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.79
Rot. Bonds7

About 1-butyl-5-pentan-3-yltriazole-4-carbaldehyde

1-butyl-5-pentan-3-yltriazole-4-carbaldehyde (PubChem CID 82205293) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-butyl-5-pentan-3-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-5-pentan-3-yltriazole-4-carbaldehyde
PubChem CID82205293
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-butyl-5-pentan-3-yltriazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1C(CC)CC
InChIInChI=1S/C12H21N3O/c1-4-7-8-15-12(10(5-2)6-3)11(9-16)13-14-15/h9-10H,4-8H2,1-3H3
InChIKeyHUISVLKEQJNPQL-UHFFFAOYSA-N
XLogP2.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
CID 82208006
5-pentan-3-yl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211034
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
CID 94945242
1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 82195927
1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde
CID 82203900
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
5-benzhydryl-1-propyltriazole-4-carbaldehyde
CID 82204968
5-tert-butyl-1-heptyltriazole-4-carbaldehyde
CID 82208009
5-cyclopropyl-1-pentyltriazole-4-carbaldehyde
CID 82205654
1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82208094
1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
CID 98824396
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82205351

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-pentan-3-yltriazole-4-carbaldehyde?
The IUPAC name of 1-butyl-5-pentan-3-yltriazole-4-carbaldehyde (CID 82205293) is 1-butyl-5-pentan-3-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-5-pentan-3-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-5-pentan-3-yltriazole-4-carbaldehyde is CCCCn1nnc(C=O)c1C(CC)CC.
What is the InChIKey of 1-butyl-5-pentan-3-yltriazole-4-carbaldehyde?
The InChIKey is HUISVLKEQJNPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-7-8-15-12(10(5-2)6-3)11(9-16)13-14-15/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-butyl-5-pentan-3-yltriazole-4-carbaldehyde?
1-butyl-5-pentan-3-yltriazole-4-carbaldehyde has a molecular weight of 223.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-pentan-3-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82205293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).