5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile

C11H5F6N5 — CID 2726109

IUPAC5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N
InChIInChI=1S/C11H5F6N5/c12-10(13,14)5-1-6(11(15,16)17)3-7(2-5)22-9(19)8(4-18)20-21-22/h1-3H,19H2
InChIKeyHKXHLDHZKDVULL-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.76
Rot. Bonds1

About 5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile

5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile (PubChem CID 2726109) has the molecular formula C11H5F6N5 and a molecular weight of 321.18 g/mol. Its IUPAC name is 5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile
PubChem CID2726109
Molecular FormulaC11H5F6N5
Molecular Weight321.18 g/mol
Exact Mass321.04
IUPAC Name5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N
InChIInChI=1S/C11H5F6N5/c12-10(13,14)5-1-6(11(15,16)17)3-7(2-5)22-9(19)8(4-18)20-21-22/h1-3H,19H2
InChIKeyHKXHLDHZKDVULL-UHFFFAOYSA-N
XLogP2.76
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94938700
1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199546
5-amino-1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonitrile
CID 605944
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199678
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82198253
5-tert-butyl-1-(3,5-dimethylphenyl)triazole-4-carbonitrile
CID 82198704
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-amino-1-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 51066521
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile (CID 2726109) is 5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile is N#Cc1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N.
What is the InChIKey of 5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile?
The InChIKey is HKXHLDHZKDVULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N5/c12-10(13,14)5-1-6(11(15,16)17)3-7(2-5)22-9(19)8(4-18)20-21-22/h1-3H,19H2.
What are the key properties of 5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile?
5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile has a molecular weight of 321.18 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[3,5-bis(trifluoromethyl)phenyl]triazole-4-carbonitrile is sourced from PubChem (CID 2726109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).