4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid

C19H15ClF3N3O3 — CID 58244023

IUPAC4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C19H15ClF3N3O3/c1-19(2,29-15-13(22)7-10(20)8-14(15)23)18-25-24-16(26(18)3)11-5-4-9(17(27)28)6-12(11)21/h4-8H,1-3H3,(H,27,28)
InChIKeyPVLZUMYQIYTJAP-UHFFFAOYSA-N
MW425.79 g/mol
LogP4.57
Rot. Bonds5

About 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid

4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid (PubChem CID 58244023) has the molecular formula C19H15ClF3N3O3 and a molecular weight of 425.79 g/mol. Its IUPAC name is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid
PubChem CID58244023
Molecular FormulaC19H15ClF3N3O3
Molecular Weight425.79 g/mol
Exact Mass425.08
IUPAC Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C19H15ClF3N3O3/c1-19(2,29-15-13(22)7-10(20)8-14(15)23)18-25-24-16(26(18)3)11-5-4-9(17(27)28)6-12(11)21/h4-8H,1-3H3,(H,27,28)
InChIKeyPVLZUMYQIYTJAP-UHFFFAOYSA-N
XLogP4.57
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid (CID 58244023) is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid is Cn1c(-c2ccc(C(=O)O)cc2F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is PVLZUMYQIYTJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3/c1-19(2,29-15-13(22)7-10(20)8-14(15)23)18-25-24-16(26(18)3)11-5-4-9(17(27)28)6-12(11)21/h4-8H,1-3H3,(H,27,28).
What are the key properties of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid?
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 425.79 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 58244023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).