1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H5F3N4O2 — CID 174629459

IUPAC1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESN#Cc1cccc(-n2nnc(C(=O)O)c2C(F)(F)F)c1
InChIInChI=1S/C11H5F3N4O2/c12-11(13,14)9-8(10(19)20)16-17-18(9)7-3-1-2-6(4-7)5-15/h1-4H,(H,19,20)
InChIKeyNXAJCBKDJZXTFP-UHFFFAOYSA-N
MW282.18 g/mol
LogP1.86
Rot. Bonds2

About 1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 174629459) has the molecular formula C11H5F3N4O2 and a molecular weight of 282.18 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID174629459
Molecular FormulaC11H5F3N4O2
Molecular Weight282.18 g/mol
Exact Mass282.04
IUPAC Name1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESN#Cc1cccc(-n2nnc(C(=O)O)c2C(F)(F)F)c1
InChIInChI=1S/C11H5F3N4O2/c12-11(13,14)9-8(10(19)20)16-17-18(9)7-3-1-2-6(4-7)5-15/h1-4H,(H,19,20)
InChIKeyNXAJCBKDJZXTFP-UHFFFAOYSA-N
XLogP1.86
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 82362259
1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 18549577
1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43325160
2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 43671541
3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 126688167
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82201368
2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56586239
1-(3-cyanophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 141001767
2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907
1-(3-cyanophenyl)pyrazole-4-carboxylic acid
CID 43542927
[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124693894
1-(3-fluorophenyl)-N-methyl-N-pyrrolidin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide
CID 119552344

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 174629459) is 1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is N#Cc1cccc(-n2nnc(C(=O)O)c2C(F)(F)F)c1.
What is the InChIKey of 1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is NXAJCBKDJZXTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O2/c12-11(13,14)9-8(10(19)20)16-17-18(9)7-3-1-2-6(4-7)5-15/h1-4H,(H,19,20).
What are the key properties of 1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 282.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 174629459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).