4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid

C12H11F2N3O3 — CID 79888084

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
SMILESCc1nnc(COc2c(F)cc(C(=O)O)cc2F)n1C
InChIInChI=1S/C12H11F2N3O3/c1-6-15-16-10(17(6)2)5-20-11-8(13)3-7(12(18)19)4-9(11)14/h3-4H,5H2,1-2H3,(H,18,19)
InChIKeyVRMOGCIWWRWDAO-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.68
Rot. Bonds4

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid (PubChem CID 79888084) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
PubChem CID79888084
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
SMILESCc1nnc(COc2c(F)cc(C(=O)O)cc2F)n1C
InChIInChI=1S/C12H11F2N3O3/c1-6-15-16-10(17(6)2)5-20-11-8(13)3-7(12(18)19)4-9(11)14/h3-4H,5H2,1-2H3,(H,18,19)
InChIKeyVRMOGCIWWRWDAO-UHFFFAOYSA-N
XLogP1.68
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid (CID 79888084) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid is Cc1nnc(COc2c(F)cc(C(=O)O)cc2F)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid?
The InChIKey is VRMOGCIWWRWDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-6-15-16-10(17(6)2)5-20-11-8(13)3-7(12(18)19)4-9(11)14/h3-4H,5H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid has a molecular weight of 283.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid is sourced from PubChem (CID 79888084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).