methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate

C10H8FN3O2 — CID 3789519

IUPACmethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C10H8FN3O2/c1-16-10(15)7-2-3-9(8(11)4-7)14-6-12-5-13-14/h2-6H,1H3
InChIKeyKXDQCVZGWJKRMH-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.19
Rot. Bonds2

About methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate

methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 3789519) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID3789519
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Namemethyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C10H8FN3O2/c1-16-10(15)7-2-3-9(8(11)4-7)14-6-12-5-13-14/h2-6H,1H3
InChIKeyKXDQCVZGWJKRMH-UHFFFAOYSA-N
XLogP1.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate (CID 3789519) is methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate is COC(=O)c1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is KXDQCVZGWJKRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2/c1-16-10(15)7-2-3-9(8(11)4-7)14-6-12-5-13-14/h2-6H,1H3.
What are the key properties of methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate?
methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 221.19 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 3789519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).