5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde

C9H13N3O — CID 105438174

IUPAC5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)n1nnc(C2CC2)c1C=O
InChIInChI=1S/C9H13N3O/c1-6(2)12-8(5-13)9(10-11-12)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyHCHVDTSLZVIQGL-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.55
Rot. Bonds3

About 5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde

5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde (PubChem CID 105438174) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde
PubChem CID105438174
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)n1nnc(C2CC2)c1C=O
InChIInChI=1S/C9H13N3O/c1-6(2)12-8(5-13)9(10-11-12)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyHCHVDTSLZVIQGL-UHFFFAOYSA-N
XLogP1.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.55
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

3-cyclopentyl-5-cyclopropyltriazole-4-carbaldehyde
CID 105457641
5-cycloheptyl-3-methyltriazole-4-carbaldehyde
CID 105460836
5-cyclopentyl-3-propan-2-yltriazol-4-amine
CID 105448577
5-cyclohexyl-3-propan-2-yltriazol-4-amine
CID 105462405
5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde
CID 105489033
5-(4-butylcyclohexyl)-1-propan-2-yltriazole-4-carbaldehyde
CID 82206990
5-cyclopropyl-1-propan-2-yltetrazole
CID 139307361
ethyl 5-cyclopropyl-1-propan-2-yltriazole-4-carboxylate
CID 103106966
2-(1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazol-4-yl)acetic acid
CID 83891238
5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde
CID 105492399
1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82206998
4-methyl-1-propan-2-ylpyrazole-5-carbaldehyde
CID 139675289

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde (CID 105438174) is 5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde is CC(C)n1nnc(C2CC2)c1C=O.
What is the InChIKey of 5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is HCHVDTSLZVIQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6(2)12-8(5-13)9(10-11-12)7-3-4-7/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde?
5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 179.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 105438174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).