4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

C24H14F3N7O2 — CID 177154977

IUPAC4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc4c3[nH]c3c(-c5cn[nH]n5)cccc34)nn2)cc1C(F)(F)F
InChIInChI=1S/C24H14F3N7O2/c25-24(26,27)18-9-12(7-8-15(18)23(35)36)34-11-20(31-33-34)17-6-2-4-14-13-3-1-5-16(19-10-28-32-30-19)21(13)29-22(14)17/h1-11,29H,(H,35,36)(H,28,30,32)
InChIKeyRIMIXUTVEFUBBI-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.07
Rot. Bonds4

About 4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 177154977) has the molecular formula C24H14F3N7O2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID177154977
Molecular FormulaC24H14F3N7O2
Molecular Weight489.42 g/mol
Exact Mass489.12
IUPAC Name4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc4c3[nH]c3c(-c5cn[nH]n5)cccc34)nn2)cc1C(F)(F)F
InChIInChI=1S/C24H14F3N7O2/c25-24(26,27)18-9-12(7-8-15(18)23(35)36)34-11-20(31-33-34)17-6-2-4-14-13-3-1-5-16(19-10-28-32-30-19)21(13)29-22(14)17/h1-11,29H,(H,35,36)(H,28,30,32)
InChIKeyRIMIXUTVEFUBBI-UHFFFAOYSA-N
XLogP5.07
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzotriazol-1-yl 1H-indole-5-carboxylate
CID 15959240
1-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,5-b]indole-7-carboxylic acid
CID 157037442
2-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxylic acid
CID 157037779
N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609299
3-(1H-indol-3-ylmethyl)-1H-indole-5-carboxylic acid
CID 15949125
3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
CID 16749196
3-[[6-[1-[(3-Methylbenzotriazol-5-yl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682153
6-Amino-1,10-dihydropyrrolo[2,3-a]carbazole-4-carboxylic acid
CID 70691251
1,10-Dihydropyrrolo[2,3-a]carbazole-4-carboxylic acid
CID 70691252
5-(3-amino-1H-indol-7-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350092
5-(1-aminoindol-4-yl)-3-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350248
5-(6-fluoro-1H-indol-4-yl)-3-[5-(methylaminomethyl)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350377

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 177154977) is 4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(-n2cc(-c3cccc4c3[nH]c3c(-c5cn[nH]n5)cccc34)nn2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is RIMIXUTVEFUBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N7O2/c25-24(26,27)18-9-12(7-8-15(18)23(35)36)34-11-20(31-33-34)17-6-2-4-14-13-3-1-5-16(19-10-28-32-30-19)21(13)29-22(14)17/h1-11,29H,(H,35,36)(H,28,30,32).
What are the key properties of 4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 489.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-(2H-triazol-4-yl)-9H-carbazol-1-yl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 177154977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).