5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde

C17H17N3O — CID 82199745

IUPAC5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde
SMILESCC(C)Cc1c(C=O)nnn1-c1cccc2ccccc12
InChIInChI=1S/C17H17N3O/c1-12(2)10-17-15(11-21)18-19-20(17)16-9-5-7-13-6-3-4-8-14(13)16/h3-9,11-12H,10H2,1-2H3
InChIKeyUANVZUKJHGTABC-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.43
Rot. Bonds4

About 5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde

5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde (PubChem CID 82199745) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde
PubChem CID82199745
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde
SMILESCC(C)Cc1c(C=O)nnn1-c1cccc2ccccc12
InChIInChI=1S/C17H17N3O/c1-12(2)10-17-15(11-21)18-19-20(17)16-9-5-7-13-6-3-4-8-14(13)16/h3-9,11-12H,10H2,1-2H3
InChIKeyUANVZUKJHGTABC-UHFFFAOYSA-N
XLogP3.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde?
The IUPAC name of 5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde (CID 82199745) is 5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde?
The canonical SMILES for 5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde is CC(C)Cc1c(C=O)nnn1-c1cccc2ccccc12.
What is the InChIKey of 5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde?
The InChIKey is UANVZUKJHGTABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12(2)10-17-15(11-21)18-19-20(17)16-9-5-7-13-6-3-4-8-14(13)16/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde?
5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde has a molecular weight of 279.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82199745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).