5-(5-propan-2-yltriazol-1-yl)pentanal

C10H17N3O — CID 87814669

IUPAC5-(5-propan-2-yltriazol-1-yl)pentanal
SMILESCC(C)c1cnnn1CCCCC=O
InChIInChI=1S/C10H17N3O/c1-9(2)10-8-11-12-13(10)6-4-3-5-7-14/h7-9H,3-6H2,1-2H3
InChIKeyDUJLVGMMOVDYHL-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.77
Rot. Bonds6

About 5-(5-propan-2-yltriazol-1-yl)pentanal

5-(5-propan-2-yltriazol-1-yl)pentanal (PubChem CID 87814669) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 5-(5-propan-2-yltriazol-1-yl)pentanal.

Molecular Properties

Compound Name5-(5-propan-2-yltriazol-1-yl)pentanal
PubChem CID87814669
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name5-(5-propan-2-yltriazol-1-yl)pentanal
SMILESCC(C)c1cnnn1CCCCC=O
InChIInChI=1S/C10H17N3O/c1-9(2)10-8-11-12-13(10)6-4-3-5-7-14/h7-9H,3-6H2,1-2H3
InChIKeyDUJLVGMMOVDYHL-UHFFFAOYSA-N
XLogP1.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.77
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 5-(5-propan-2-yltriazol-1-yl)pentanal?
The IUPAC name of 5-(5-propan-2-yltriazol-1-yl)pentanal (CID 87814669) is 5-(5-propan-2-yltriazol-1-yl)pentanal.
What is the SMILES notation for 5-(5-propan-2-yltriazol-1-yl)pentanal?
The canonical SMILES for 5-(5-propan-2-yltriazol-1-yl)pentanal is CC(C)c1cnnn1CCCCC=O.
What is the InChIKey of 5-(5-propan-2-yltriazol-1-yl)pentanal?
The InChIKey is DUJLVGMMOVDYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-9(2)10-8-11-12-13(10)6-4-3-5-7-14/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-(5-propan-2-yltriazol-1-yl)pentanal?
5-(5-propan-2-yltriazol-1-yl)pentanal has a molecular weight of 195.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-propan-2-yltriazol-1-yl)pentanal is sourced from PubChem (CID 87814669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).