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

C13H17N5O — CID 167175002

IUPAC6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal
SMILESCc1ncc(-c2cn(CCCCCC=O)nn2)cn1
InChIInChI=1S/C13H17N5O/c1-11-14-8-12(9-15-11)13-10-18(17-16-13)6-4-2-3-5-7-19/h7-10H,2-6H2,1H3
InChIKeyNMRLTBUYEREWAN-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.80
Rot. Bonds7

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

6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal (PubChem CID 167175002) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal.

Molecular Properties

Compound Name6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal
PubChem CID167175002
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal
SMILESCc1ncc(-c2cn(CCCCCC=O)nn2)cn1
InChIInChI=1S/C13H17N5O/c1-11-14-8-12(9-15-11)13-10-18(17-16-13)6-4-2-3-5-7-19/h7-10H,2-6H2,1H3
InChIKeyNMRLTBUYEREWAN-UHFFFAOYSA-N
XLogP1.80
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.80
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-methylpyrimidin-5-yl)triazol-1-yl]hexanal?
The IUPAC name of 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal (CID 167175002) is 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal.
What is the SMILES notation for 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal?
The canonical SMILES for 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal is Cc1ncc(-c2cn(CCCCCC=O)nn2)cn1.
What is the InChIKey of 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal?
The InChIKey is NMRLTBUYEREWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-11-14-8-12(9-15-11)13-10-18(17-16-13)6-4-2-3-5-7-19/h7-10H,2-6H2,1H3.
What are the key properties of 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal?
6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal has a molecular weight of 259.31 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]hexanal is sourced from PubChem (CID 167175002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).