methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate

C14H16FN3O3 — CID 75484257

IUPACmethyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2nnc(C)n2C)c(F)c1
InChIInChI=1S/C14H16FN3O3/c1-9-16-17-13(18(9)2)8-21-12-5-4-10(6-11(12)15)7-14(19)20-3/h4-6H,7-8H2,1-3H3
InChIKeyJUBUSFJMIHQZRT-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.56
Rot. Bonds5

About methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate

methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate (PubChem CID 75484257) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate
PubChem CID75484257
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Namemethyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2nnc(C)n2C)c(F)c1
InChIInChI=1S/C14H16FN3O3/c1-9-16-17-13(18(9)2)8-21-12-5-4-10(6-11(12)15)7-14(19)20-3/h4-6H,7-8H2,1-3H3
InChIKeyJUBUSFJMIHQZRT-UHFFFAOYSA-N
XLogP1.56
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate (CID 75484257) is methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate is COC(=O)Cc1ccc(OCc2nnc(C)n2C)c(F)c1.
What is the InChIKey of methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate?
The InChIKey is JUBUSFJMIHQZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-9-16-17-13(18(9)2)8-21-12-5-4-10(6-11(12)15)7-14(19)20-3/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate?
methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate has a molecular weight of 293.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]acetate is sourced from PubChem (CID 75484257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).