1-heptyl-5-propan-2-yltriazole-4-carbaldehyde

C13H23N3O — CID 82208006

IUPAC1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1C(C)C
InChIInChI=1S/C13H23N3O/c1-4-5-6-7-8-9-16-13(11(2)3)12(10-17)14-15-16/h10-11H,4-9H2,1-3H3
InChIKeyJWEPRZPTJUMRHS-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.18
Rot. Bonds8

About 1-heptyl-5-propan-2-yltriazole-4-carbaldehyde

1-heptyl-5-propan-2-yltriazole-4-carbaldehyde (PubChem CID 82208006) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-heptyl-5-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
PubChem CID82208006
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1C(C)C
InChIInChI=1S/C13H23N3O/c1-4-5-6-7-8-9-16-13(11(2)3)12(10-17)14-15-16/h10-11H,4-9H2,1-3H3
InChIKeyJWEPRZPTJUMRHS-UHFFFAOYSA-N
XLogP3.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 1-heptyl-5-propan-2-yltriazole-4-carbaldehyde (CID 82208006) is 1-heptyl-5-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-heptyl-5-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-heptyl-5-propan-2-yltriazole-4-carbaldehyde is CCCCCCCn1nnc(C=O)c1C(C)C.
What is the InChIKey of 1-heptyl-5-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is JWEPRZPTJUMRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-5-6-7-8-9-16-13(11(2)3)12(10-17)14-15-16/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-heptyl-5-propan-2-yltriazole-4-carbaldehyde?
1-heptyl-5-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 237.35 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82208006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).