2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine

C38H26F3N9 — CID 67258108

IUPAC2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCn1cc(-c2ccccc2)nc1C#Cc1cn2c(C(F)(F)F)cccc2n1.Cn1cc(-c2ccccc2)nc1C#Cc1nc2ccccn2n1
InChIInChI=1S/C20H13F3N4.C18H13N5/c1-26-13-16(14-6-3-2-4-7-14)25-18(26)11-10-15-12-27-17(20(21,22)23)8-5-9-19(27)24-15;1-22-13-15(14-7-3-2-4-8-14)19-17(22)11-10-16-20-18-9-5-6-12-23(18)21-16/h2-9,12-13H,1H3;2-9,12-13H,1H3
InChIKeyVCHSEWBXWKJQSS-UHFFFAOYSA-N
MW665.68 g/mol
LogP6.68
Rot. Bonds2

About 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine

2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 67258108) has the molecular formula C38H26F3N9 and a molecular weight of 665.68 g/mol. Its IUPAC name is 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID67258108
Molecular FormulaC38H26F3N9
Molecular Weight665.68 g/mol
Exact Mass665.23
IUPAC Name2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCn1cc(-c2ccccc2)nc1C#Cc1cn2c(C(F)(F)F)cccc2n1.Cn1cc(-c2ccccc2)nc1C#Cc1nc2ccccn2n1
InChIInChI=1S/C20H13F3N4.C18H13N5/c1-26-13-16(14-6-3-2-4-7-14)25-18(26)11-10-15-12-27-17(20(21,22)23)8-5-9-19(27)24-15;1-22-13-15(14-7-3-2-4-8-14)19-17(22)11-10-16-20-18-9-5-6-12-23(18)21-16/h2-9,12-13H,1H3;2-9,12-13H,1H3
InChIKeyVCHSEWBXWKJQSS-UHFFFAOYSA-N
XLogP6.68
TPSA83.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.68
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 67258108) is 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine is Cn1cc(-c2ccccc2)nc1C#Cc1cn2c(C(F)(F)F)cccc2n1.Cn1cc(-c2ccccc2)nc1C#Cc1nc2ccccn2n1.
What is the InChIKey of 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is VCHSEWBXWKJQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4.C18H13N5/c1-26-13-16(14-6-3-2-4-7-14)25-18(26)11-10-15-12-27-17(20(21,22)23)8-5-9-19(27)24-15;1-22-13-15(14-7-3-2-4-8-14)19-17(22)11-10-16-20-18-9-5-6-12-23(18)21-16/h2-9,12-13H,1H3;2-9,12-13H,1H3.
What are the key properties of 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine?
2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 665.68 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 67258108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).