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

C16H10F3N5 — CID 122447313

IUPAC5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(N)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H10F3N5/c17-16(18,19)11-3-1-2-9(6-11)12-7-10(4-5-13(12)21)15-14(8-20)22-24-23-15/h1-7H,21H2,(H,22,23,24)
InChIKeyJWYHGAHTLGQSCK-UHFFFAOYSA-N
MW329.29 g/mol
LogP3.61
Rot. Bonds2

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

5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122447313) has the molecular formula C16H10F3N5 and a molecular weight of 329.29 g/mol. Its IUPAC name is 5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122447313
Molecular FormulaC16H10F3N5
Molecular Weight329.29 g/mol
Exact Mass329.09
IUPAC Name5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(N)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H10F3N5/c17-16(18,19)11-3-1-2-9(6-11)12-7-10(4-5-13(12)21)15-14(8-20)22-24-23-15/h1-7H,21H2,(H,22,23,24)
InChIKeyJWYHGAHTLGQSCK-UHFFFAOYSA-N
XLogP3.61
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(diethylamino)-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477670
5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478831
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
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555
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-(2-fluoro-3-pyridinyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479393
N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 154068622
5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477829
2-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 68520851
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile (CID 122447313) is 5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(N)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is JWYHGAHTLGQSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5/c17-16(18,19)11-3-1-2-9(6-11)12-7-10(4-5-13(12)21)15-14(8-20)22-24-23-15/h1-7H,21H2,(H,22,23,24).
What are the key properties of 5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile?
5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 329.29 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122447313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).