3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

C24H20F3N5O3S — CID 134611895

IUPAC3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESNCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIInChI=1S/C24H20F3N5O3S/c25-24(26,27)17-4-2-14(3-5-17)19-13-32(31-30-19)18-11-15(10-16(12-18)23(34)35)20-6-7-21(36-20)22(33)29-9-1-8-28/h2-7,10-13H,1,8-9,28H2,(H,29,33)(H,34,35)
InChIKeyVYXSDIPOJBFWHQ-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.46
Rot. Bonds8

About 3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 134611895) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is 3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID134611895
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Name3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESNCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIInChI=1S/C24H20F3N5O3S/c25-24(26,27)17-4-2-14(3-5-17)19-13-32(31-30-19)18-11-15(10-16(12-18)23(34)35)20-6-7-21(36-20)22(33)29-9-1-8-28/h2-7,10-13H,1,8-9,28H2,(H,29,33)(H,34,35)
InChIKeyVYXSDIPOJBFWHQ-UHFFFAOYSA-N
XLogP4.46
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
boronic acid transition state inhibitor S03043
CID 71550248
5-Phenyl-3-[3-(p-tolyl)triazol-4-yl]thiophene-2-carboxylic acid
CID 49862997
4'-(Piperidin-4-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1h-1,2,3-triazol-1-yl)-[1,1'-biphenyl]-3-carboxylic acid
CID 132280527
3-[4-(5-Chlorothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356876
3-[4-(5-Bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135357364
4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 141730914
3-(4-Acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585400
3-[4-(Piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585437
3-[4-(3-Aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585439
3-[4-(2-Amino-2-oxoethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585459
3-[4-(3-Aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585567

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 134611895) is 3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1.
What is the InChIKey of 3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is VYXSDIPOJBFWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c25-24(26,27)17-4-2-14(3-5-17)19-13-32(31-30-19)18-11-15(10-16(12-18)23(34)35)20-6-7-21(36-20)22(33)29-9-1-8-28/h2-7,10-13H,1,8-9,28H2,(H,29,33)(H,34,35).
What are the key properties of 3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 515.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 134611895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).