4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C23H21ClF3N3O6 — CID 155250396

IUPAC4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(Cl)cc2)c(OCC2CCCC2)c1
InChIInChI=1S/C21H20ClN3O4.C2HF3O2/c22-15-7-5-14(6-8-15)17-10-9-16(29-20-19(21(26)27)23-25-24-20)11-18(17)28-12-13-3-1-2-4-13;3-2(4,5)1(6)7/h5-11,13H,1-4,12H2,(H,26,27)(H,23,24,25);(H,6,7)
InChIKeyIMZAVYNDTISYPA-UHFFFAOYSA-N
MW527.88 g/mol
LogP5.82
Rot. Bonds7

About 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250396) has the molecular formula C23H21ClF3N3O6 and a molecular weight of 527.88 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250396
Molecular FormulaC23H21ClF3N3O6
Molecular Weight527.88 g/mol
Exact Mass527.11
IUPAC Name4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(Cl)cc2)c(OCC2CCCC2)c1
InChIInChI=1S/C21H20ClN3O4.C2HF3O2/c22-15-7-5-14(6-8-15)17-10-9-16(29-20-19(21(26)27)23-25-24-20)11-18(17)28-12-13-3-1-2-4-13;3-2(4,5)1(6)7/h5-11,13H,1-4,12H2,(H,26,27)(H,23,24,25);(H,6,7)
InChIKeyIMZAVYNDTISYPA-UHFFFAOYSA-N
XLogP5.82
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[4-(2-fluorophenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435009
methyl 4-(3,4-dichlorophenoxy)-1H-triazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 155415435
4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250337
4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
CID 153390835
4-(3-cyclohexyloxyphenoxy)-1H-triazole-5-carboxylic acid
CID 149318678
4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139449248
4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155386949
4-chloro-2-(cyclohexylmethoxy)benzoic acid
CID 61379401
4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid
CID 137067793
4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155250421
ethyl 4-[3-chloro-5-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate
CID 149212324
4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250375

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250396) is 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(Cl)cc2)c(OCC2CCCC2)c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IMZAVYNDTISYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4.C2HF3O2/c22-15-7-5-14(6-8-15)17-10-9-16(29-20-19(21(26)27)23-25-24-20)11-18(17)28-12-13-3-1-2-4-13;3-2(4,5)1(6)7/h5-11,13H,1-4,12H2,(H,26,27)(H,23,24,25);(H,6,7).
What are the key properties of 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 527.88 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).