3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C18H20N4 — CID 71307856

IUPAC3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cc(-c2nnc3n2CCCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C18H20N4/c1-13-12-16(14(2)22(13)15-8-4-3-5-9-15)18-20-19-17-10-6-7-11-21(17)18/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyPQWSFDQFDHGRBV-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.69
Rot. Bonds2

About 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 71307856) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID71307856
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cc(-c2nnc3n2CCCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C18H20N4/c1-13-12-16(14(2)22(13)15-8-4-3-5-9-15)18-20-19-17-10-6-7-11-21(17)18/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyPQWSFDQFDHGRBV-UHFFFAOYSA-N
XLogP3.69
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

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5,8-Dimethyl-2-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)(1,2,4)triazolo(1,5-a)pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 71307856) is 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is Cc1cc(-c2nnc3n2CCCC3)c(C)n1-c1ccccc1.
What is the InChIKey of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is PQWSFDQFDHGRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4/c1-13-12-16(14(2)22(13)15-8-4-3-5-9-15)18-20-19-17-10-6-7-11-21(17)18/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 292.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 71307856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).