2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde

C18H17N7O — CID 171084299

IUPAC2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde
SMILESCN(C)c1cncc(-c2cn(Cc3cn4cc(C=O)ccc4n3)nn2)c1
InChIInChI=1S/C18H17N7O/c1-23(2)16-5-14(6-19-7-16)17-11-25(22-21-17)10-15-9-24-8-13(12-26)3-4-18(24)20-15/h3-9,11-12H,10H2,1-2H3
InChIKeyKXHCSYIKGRNOHL-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.91
Rot. Bonds5

About 2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde

2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde (PubChem CID 171084299) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde.

Molecular Properties

Compound Name2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde
PubChem CID171084299
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde
SMILESCN(C)c1cncc(-c2cn(Cc3cn4cc(C=O)ccc4n3)nn2)c1
InChIInChI=1S/C18H17N7O/c1-23(2)16-5-14(6-19-7-16)17-11-25(22-21-17)10-15-9-24-8-13(12-26)3-4-18(24)20-15/h3-9,11-12H,10H2,1-2H3
InChIKeyKXHCSYIKGRNOHL-UHFFFAOYSA-N
XLogP1.91
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde?
The IUPAC name of 2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde (CID 171084299) is 2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde.
What is the SMILES notation for 2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde?
The canonical SMILES for 2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde is CN(C)c1cncc(-c2cn(Cc3cn4cc(C=O)ccc4n3)nn2)c1.
What is the InChIKey of 2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde?
The InChIKey is KXHCSYIKGRNOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c1-23(2)16-5-14(6-19-7-16)17-11-25(22-21-17)10-15-9-24-8-13(12-26)3-4-18(24)20-15/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde?
2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde has a molecular weight of 347.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(dimethylamino)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 171084299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).