6-(4-pyrimidin-5-yltriazol-1-yl)hexanal

C12H15N5O — CID 167175175

IUPAC6-(4-pyrimidin-5-yltriazol-1-yl)hexanal
SMILESO=CCCCCCn1cc(-c2cncnc2)nn1
InChIInChI=1S/C12H15N5O/c18-6-4-2-1-3-5-17-9-12(15-16-17)11-7-13-10-14-8-11/h6-10H,1-5H2
InChIKeyYKVHPHACODZSGO-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.49
Rot. Bonds7

About 6-(4-pyrimidin-5-yltriazol-1-yl)hexanal

6-(4-pyrimidin-5-yltriazol-1-yl)hexanal (PubChem CID 167175175) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 6-(4-pyrimidin-5-yltriazol-1-yl)hexanal.

Molecular Properties

Compound Name6-(4-pyrimidin-5-yltriazol-1-yl)hexanal
PubChem CID167175175
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name6-(4-pyrimidin-5-yltriazol-1-yl)hexanal
SMILESO=CCCCCCn1cc(-c2cncnc2)nn1
InChIInChI=1S/C12H15N5O/c18-6-4-2-1-3-5-17-9-12(15-16-17)11-7-13-10-14-8-11/h6-10H,1-5H2
InChIKeyYKVHPHACODZSGO-UHFFFAOYSA-N
XLogP1.49
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.49
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-pyrimidin-5-yltriazol-1-yl)hexanal?
The IUPAC name of 6-(4-pyrimidin-5-yltriazol-1-yl)hexanal (CID 167175175) is 6-(4-pyrimidin-5-yltriazol-1-yl)hexanal.
What is the SMILES notation for 6-(4-pyrimidin-5-yltriazol-1-yl)hexanal?
The canonical SMILES for 6-(4-pyrimidin-5-yltriazol-1-yl)hexanal is O=CCCCCCn1cc(-c2cncnc2)nn1.
What is the InChIKey of 6-(4-pyrimidin-5-yltriazol-1-yl)hexanal?
The InChIKey is YKVHPHACODZSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c18-6-4-2-1-3-5-17-9-12(15-16-17)11-7-13-10-14-8-11/h6-10H,1-5H2.
What are the key properties of 6-(4-pyrimidin-5-yltriazol-1-yl)hexanal?
6-(4-pyrimidin-5-yltriazol-1-yl)hexanal has a molecular weight of 245.29 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-pyrimidin-5-yltriazol-1-yl)hexanal is sourced from PubChem (CID 167175175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).