2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

C22H17F3N4S — CID 176556157

IUPAC2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(/C=C/c2nnc(-c3ccccn3)n2Cc2cccs2)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N4S/c1-15-7-8-16(13-18(15)22(23,24)25)9-10-20-27-28-21(19-6-2-3-11-26-19)29(20)14-17-5-4-12-30-17/h2-13H,14H2,1H3/b10-9+
InChIKeyTZTNBFMQHSAMES-MDZDMXLPSA-N
MW426.47 g/mol
LogP5.95
Rot. Bonds5

About 2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 176556157) has the molecular formula C22H17F3N4S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID176556157
Molecular FormulaC22H17F3N4S
Molecular Weight426.47 g/mol
Exact Mass426.11
IUPAC Name2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(/C=C/c2nnc(-c3ccccn3)n2Cc2cccs2)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N4S/c1-15-7-8-16(13-18(15)22(23,24)25)9-10-20-27-28-21(19-6-2-3-11-26-19)29(20)14-17-5-4-12-30-17/h2-13H,14H2,1H3/b10-9+
InChIKeyTZTNBFMQHSAMES-MDZDMXLPSA-N
XLogP5.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 176556157) is 2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is Cc1ccc(/C=C/c2nnc(-c3ccccn3)n2Cc2cccs2)cc1C(F)(F)F.
What is the InChIKey of 2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is TZTNBFMQHSAMES-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H17F3N4S/c1-15-7-8-16(13-18(15)22(23,24)25)9-10-20-27-28-21(19-6-2-3-11-26-19)29(20)14-17-5-4-12-30-17/h2-13H,14H2,1H3/b10-9+.
What are the key properties of 2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 426.47 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 176556157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).