5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile

C20H18F3N5 — CID 122477670

IUPAC5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCCN(CC)c1ccc(-c2n[nH]nc2C#N)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N5/c1-3-28(4-2)18-9-8-14(19-17(12-24)25-27-26-19)11-16(18)13-6-5-7-15(10-13)20(21,22)23/h5-11H,3-4H2,1-2H3,(H,25,26,27)
InChIKeyFNVLFKPOUWDUPS-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.88
Rot. Bonds5

About 5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile

5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477670) has the molecular formula C20H18F3N5 and a molecular weight of 385.39 g/mol. Its IUPAC name is 5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477670
Molecular FormulaC20H18F3N5
Molecular Weight385.39 g/mol
Exact Mass385.15
IUPAC Name5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESCCN(CC)c1ccc(-c2n[nH]nc2C#N)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N5/c1-3-28(4-2)18-9-8-14(19-17(12-24)25-27-26-19)11-16(18)13-6-5-7-15(10-13)20(21,22)23/h5-11H,3-4H2,1-2H3,(H,25,26,27)
InChIKeyFNVLFKPOUWDUPS-UHFFFAOYSA-N
XLogP4.88
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313
5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478831
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555
5-[1-[3-(trifluoromethyl)phenyl]indol-6-yl]-2H-triazole-4-carbonitrile
CID 122478931
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 154068622
5-[3-(2-fluoro-3-pyridinyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479393
5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477829
5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122478006
5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478977
5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479305
N,N-diethyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 71528502

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (CID 122477670) is 5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is CCN(CC)c1ccc(-c2n[nH]nc2C#N)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is FNVLFKPOUWDUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5/c1-3-28(4-2)18-9-8-14(19-17(12-24)25-27-26-19)11-16(18)13-6-5-7-15(10-13)20(21,22)23/h5-11H,3-4H2,1-2H3,(H,25,26,27).
What are the key properties of 5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 385.39 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).