3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid

C20H16F3N3O3 — CID 97434189

IUPAC3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc([C@H]3CCOC3)nc2Cc2c(F)ccc(F)c2F)c1
InChIInChI=1S/C20H16F3N3O3/c21-15-4-5-16(22)18(23)14(15)9-17-24-19(12-6-7-29-10-12)25-26(17)13-3-1-2-11(8-13)20(27)28/h1-5,8,12H,6-7,9-10H2,(H,27,28)/t12-/m0/s1
InChIKeySBVKQENIIKVZKG-LBPRGKRZSA-N
MW403.36 g/mol
LogP3.48
Rot. Bonds5

About 3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid

3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 97434189) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid
PubChem CID97434189
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc([C@H]3CCOC3)nc2Cc2c(F)ccc(F)c2F)c1
InChIInChI=1S/C20H16F3N3O3/c21-15-4-5-16(22)18(23)14(15)9-17-24-19(12-6-7-29-10-12)25-26(17)13-3-1-2-11(8-13)20(27)28/h1-5,8,12H,6-7,9-10H2,(H,27,28)/t12-/m0/s1
InChIKeySBVKQENIIKVZKG-LBPRGKRZSA-N
XLogP3.48
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid (CID 97434189) is 3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nc([C@H]3CCOC3)nc2Cc2c(F)ccc(F)c2F)c1.
What is the InChIKey of 3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is SBVKQENIIKVZKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-15-4-5-16(22)18(23)14(15)9-17-24-19(12-6-7-29-10-12)25-26(17)13-3-1-2-11(8-13)20(27)28/h1-5,8,12H,6-7,9-10H2,(H,27,28)/t12-/m0/s1.
What are the key properties of 3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid?
3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 403.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 97434189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).