6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal

C15H21N5O — CID 167175195

IUPAC6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal
SMILESCCCc1ncc(-c2cn(CCCCCC=O)nn2)cn1
InChIInChI=1S/C15H21N5O/c1-2-7-15-16-10-13(11-17-15)14-12-20(19-18-14)8-5-3-4-6-9-21/h9-12H,2-8H2,1H3
InChIKeyFLSVUMHEKOWTIF-UHFFFAOYSA-N
MW287.37 g/mol
LogP2.45
Rot. Bonds9

About 6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal

6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal (PubChem CID 167175195) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal.

Molecular Properties

Compound Name6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal
PubChem CID167175195
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal
SMILESCCCc1ncc(-c2cn(CCCCCC=O)nn2)cn1
InChIInChI=1S/C15H21N5O/c1-2-7-15-16-10-13(11-17-15)14-12-20(19-18-14)8-5-3-4-6-9-21/h9-12H,2-8H2,1H3
InChIKeyFLSVUMHEKOWTIF-UHFFFAOYSA-N
XLogP2.45
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal?
The IUPAC name of 6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal (CID 167175195) is 6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal.
What is the SMILES notation for 6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal?
The canonical SMILES for 6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal is CCCc1ncc(-c2cn(CCCCCC=O)nn2)cn1.
What is the InChIKey of 6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal?
The InChIKey is FLSVUMHEKOWTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-2-7-15-16-10-13(11-17-15)14-12-20(19-18-14)8-5-3-4-6-9-21/h9-12H,2-8H2,1H3.
What are the key properties of 6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal?
6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal has a molecular weight of 287.37 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-propylpyrimidin-5-yl)triazol-1-yl]hexanal is sourced from PubChem (CID 167175195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).