1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile

C10H4BrF3N4 — CID 94938700

IUPAC1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(Br)cc2)c1C(F)(F)F
InChIInChI=1S/C10H4BrF3N4/c11-6-1-3-7(4-2-6)18-9(10(12,13)14)8(5-15)16-17-18/h1-4H
InChIKeyHDPMMTSLSWVVKU-UHFFFAOYSA-N
MW317.07 g/mol
LogP2.92
Rot. Bonds1

About 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile

1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 94938700) has the molecular formula C10H4BrF3N4 and a molecular weight of 317.07 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID94938700
Molecular FormulaC10H4BrF3N4
Molecular Weight317.07 g/mol
Exact Mass315.96
IUPAC Name1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(Br)cc2)c1C(F)(F)F
InChIInChI=1S/C10H4BrF3N4/c11-6-1-3-7(4-2-6)18-9(10(12,13)14)8(5-15)16-17-18/h1-4H
InChIKeyHDPMMTSLSWVVKU-UHFFFAOYSA-N
XLogP2.92
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.07
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199678
1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199546
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82198253
5-tert-butyl-1-(4-piperidin-1-ylphenyl)triazole-4-carbonitrile
CID 94939035
5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
CID 82195986
5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile
CID 2726109
5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile
CID 94939957
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
5-tert-butyl-1-(3,5-dimethylphenyl)triazole-4-carbonitrile
CID 82198704
5-tert-butyl-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
CID 82196612
4-[4-amino-5-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 66442429

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (CID 94938700) is 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(Br)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is HDPMMTSLSWVVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N4/c11-6-1-3-7(4-2-6)18-9(10(12,13)14)8(5-15)16-17-18/h1-4H.
What are the key properties of 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 317.07 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 94938700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).