5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile

C10H5BrF3N5 — CID 103098905

IUPAC5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-n2nc(N)nc2Br)ccc1C(F)(F)F
InChIInChI=1S/C10H5BrF3N5/c11-8-17-9(16)18-19(8)6-1-2-7(10(12,13)14)5(3-6)4-15/h1-3H,(H2,16,18)
InChIKeyFNGNGFIVSOSDDF-UHFFFAOYSA-N
MW332.08 g/mol
LogP2.50
Rot. Bonds1

About 5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile

5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 103098905) has the molecular formula C10H5BrF3N5 and a molecular weight of 332.08 g/mol. Its IUPAC name is 5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID103098905
Molecular FormulaC10H5BrF3N5
Molecular Weight332.08 g/mol
Exact Mass330.97
IUPAC Name5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-n2nc(N)nc2Br)ccc1C(F)(F)F
InChIInChI=1S/C10H5BrF3N5/c11-8-17-9(16)18-19(8)6-1-2-7(10(12,13)14)5(3-6)4-15/h1-3H,(H2,16,18)
InChIKeyFNGNGFIVSOSDDF-UHFFFAOYSA-N
XLogP2.50
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.08
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
5-[5-(chloromethyl)tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 86691875
1-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
CID 90391459
4-(3-amino-5-bromo-1,2,4-triazol-1-yl)benzamide
CID 103099107
5-(2,6-dibromoanilino)-2-(trifluoromethyl)benzonitrile
CID 107600328
2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile
CID 19867073
5-iodo-2-(trifluoromethyl)benzonitrile
CID 66762150
5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103533403
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 90241739
5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
CID 102795877
5-[3-(methylamino)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 115300902

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile (CID 103098905) is 5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1cc(-n2nc(N)nc2Br)ccc1C(F)(F)F.
What is the InChIKey of 5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is FNGNGFIVSOSDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3N5/c11-8-17-9(16)18-19(8)6-1-2-7(10(12,13)14)5(3-6)4-15/h1-3H,(H2,16,18).
What are the key properties of 5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile?
5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 332.08 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103098905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).