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

C15H14F3N3O6 — CID 155250170

IUPAC4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1cccc(OCC2CC2)c1
InChIInChI=1S/C13H13N3O4.C2HF3O2/c17-13(18)11-12(15-16-14-11)20-10-3-1-2-9(6-10)19-7-8-4-5-8;3-2(4,5)1(6)7/h1-3,6,8H,4-5,7H2,(H,17,18)(H,14,15,16);(H,6,7)
InChIKeyQTLWLJASFYFRQS-UHFFFAOYSA-N
MW389.29 g/mol
LogP2.72
Rot. Bonds6

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

4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250170) has the molecular formula C15H14F3N3O6 and a molecular weight of 389.29 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250170
Molecular FormulaC15H14F3N3O6
Molecular Weight389.29 g/mol
Exact Mass389.08
IUPAC Name4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1cccc(OCC2CC2)c1
InChIInChI=1S/C13H13N3O4.C2HF3O2/c17-13(18)11-12(15-16-14-11)20-10-3-1-2-9(6-10)19-7-8-4-5-8;3-2(4,5)1(6)7/h1-3,6,8H,4-5,7H2,(H,17,18)(H,14,15,16);(H,6,7)
InChIKeyQTLWLJASFYFRQS-UHFFFAOYSA-N
XLogP2.72
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250170) is 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1cccc(OCC2CC2)c1.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QTLWLJASFYFRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4.C2HF3O2/c17-13(18)11-12(15-16-14-11)20-10-3-1-2-9(6-10)19-7-8-4-5-8;3-2(4,5)1(6)7/h1-3,6,8H,4-5,7H2,(H,17,18)(H,14,15,16);(H,6,7).
What are the key properties of 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 389.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).