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

C12H16N6O — CID 170273692

IUPAC6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal
SMILESNc1ncc(-c2cn(CCCCCC=O)nn2)cn1
InChIInChI=1S/C12H16N6O/c13-12-14-7-10(8-15-12)11-9-18(17-16-11)5-3-1-2-4-6-19/h6-9H,1-5H2,(H2,13,14,15)
InChIKeyHMAAIHRDYKKGDQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.08
Rot. Bonds7

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

6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal (PubChem CID 170273692) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal.

Molecular Properties

Compound Name6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal
PubChem CID170273692
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal
SMILESNc1ncc(-c2cn(CCCCCC=O)nn2)cn1
InChIInChI=1S/C12H16N6O/c13-12-14-7-10(8-15-12)11-9-18(17-16-11)5-3-1-2-4-6-19/h6-9H,1-5H2,(H2,13,14,15)
InChIKeyHMAAIHRDYKKGDQ-UHFFFAOYSA-N
XLogP1.08
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-aminopyrimidin-5-yl)triazol-1-yl]hexanal?
The IUPAC name of 6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal (CID 170273692) is 6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal.
What is the SMILES notation for 6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal?
The canonical SMILES for 6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal is Nc1ncc(-c2cn(CCCCCC=O)nn2)cn1.
What is the InChIKey of 6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal?
The InChIKey is HMAAIHRDYKKGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c13-12-14-7-10(8-15-12)11-9-18(17-16-11)5-3-1-2-4-6-19/h6-9H,1-5H2,(H2,13,14,15).
What are the key properties of 6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal?
6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal has a molecular weight of 260.30 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]hexanal is sourced from PubChem (CID 170273692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).