2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C21H16F3IN4 — CID 136619880

IUPAC2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESFC(F)(F)c1ccccc1C1CCCn2nc(-c3cc4cc(I)ccc4[nH]3)nc21
InChIInChI=1S/C21H16F3IN4/c22-21(23,24)16-6-2-1-4-14(16)15-5-3-9-29-20(15)27-19(28-29)18-11-12-10-13(25)7-8-17(12)26-18/h1-2,4,6-8,10-11,15,26H,3,5,9H2
InChIKeyYEPMVZDFVUZNCU-UHFFFAOYSA-N
MW508.29 g/mol
LogP5.98
Rot. Bonds2

About 2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 136619880) has the molecular formula C21H16F3IN4 and a molecular weight of 508.29 g/mol. Its IUPAC name is 2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID136619880
Molecular FormulaC21H16F3IN4
Molecular Weight508.29 g/mol
Exact Mass508.04
IUPAC Name2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESFC(F)(F)c1ccccc1C1CCCn2nc(-c3cc4cc(I)ccc4[nH]3)nc21
InChIInChI=1S/C21H16F3IN4/c22-21(23,24)16-6-2-1-4-14(16)15-5-3-9-29-20(15)27-19(28-29)18-11-12-10-13(25)7-8-17(12)26-18/h1-2,4,6-8,10-11,15,26H,3,5,9H2
InChIKeyYEPMVZDFVUZNCU-UHFFFAOYSA-N
XLogP5.98
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.29
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-4-pyridin-4-ylphenyl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 56969604
2-[8-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-pyrrolo[2,3-c]pyridine-5-carbonitrile
CID 136627179
2-[2-[5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839134
(8R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 159586904
4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
CID 155521256
[3-(4-methylimidazol-1-yl)-6-[(E)-2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl]methanol
CID 58351059
[3-(4-methylimidazol-1-yl)-6-[2-[8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethenyl]-2-pyridinyl] trifluoromethanesulfonate
CID 91418279
2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;sulfuric acid
CID 66623621
(2S,3S)-2,3-dihydroxybutanedioic acid;2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 159727295
2-[8-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
CID 136612893
(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2H-pyridin-1-yl]ethenyl]-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 87175314
(7R)-7-[2-(1,1-difluoroethyl)phenyl]-2-[6-methoxy-5-(4-methylimidazol-1-yl)-3,4-didehydropyridin-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 149310241

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 136619880) is 2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is FC(F)(F)c1ccccc1C1CCCn2nc(-c3cc4cc(I)ccc4[nH]3)nc21.
What is the InChIKey of 2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is YEPMVZDFVUZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3IN4/c22-21(23,24)16-6-2-1-4-14(16)15-5-3-9-29-20(15)27-19(28-29)18-11-12-10-13(25)7-8-17(12)26-18/h1-2,4,6-8,10-11,15,26H,3,5,9H2.
What are the key properties of 2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 508.29 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-1H-indol-2-yl)-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 136619880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).