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

C17H17ClF3N3O6 — CID 155250550

IUPAC4-[4-chloro-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(Cl)c(OCC2CCCC2)c1
InChIInChI=1S/C15H16ClN3O4.C2HF3O2/c16-11-6-5-10(23-14-13(15(20)21)17-19-18-14)7-12(11)22-8-9-3-1-2-4-9;3-2(4,5)1(6)7/h5-7,9H,1-4,8H2,(H,20,21)(H,17,18,19);(H,6,7)
InChIKeyJUHDBKINHHXSCR-UHFFFAOYSA-N
MW451.79 g/mol
LogP4.15
Rot. Bonds6

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

4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250550) has the molecular formula C17H17ClF3N3O6 and a molecular weight of 451.79 g/mol. Its IUPAC name is 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250550
Molecular FormulaC17H17ClF3N3O6
Molecular Weight451.79 g/mol
Exact Mass451.08
IUPAC Name4-[4-chloro-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(Cl)c(OCC2CCCC2)c1
InChIInChI=1S/C15H16ClN3O4.C2HF3O2/c16-11-6-5-10(23-14-13(15(20)21)17-19-18-14)7-12(11)22-8-9-3-1-2-4-9;3-2(4,5)1(6)7/h5-7,9H,1-4,8H2,(H,20,21)(H,17,18,19);(H,6,7)
InChIKeyJUHDBKINHHXSCR-UHFFFAOYSA-N
XLogP4.15
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250550) is 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-chloro-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(Cl)c(OCC2CCCC2)c1.
What is the InChIKey of 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JUHDBKINHHXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4.C2HF3O2/c16-11-6-5-10(23-14-13(15(20)21)17-19-18-14)7-12(11)22-8-9-3-1-2-4-9;3-2(4,5)1(6)7/h5-7,9H,1-4,8H2,(H,20,21)(H,17,18,19);(H,6,7).
What are the key properties of 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 451.79 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).