(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate

C15H16FN3O2 — CID 75497271

IUPAC(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nnc(C)n2C2CC2)c(F)c1
InChIInChI=1S/C15H16FN3O2/c1-9-3-6-12(13(16)7-9)15(20)21-8-14-18-17-10(2)19(14)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3
InChIKeyVVYXMFNOGGTFKU-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.73
Rot. Bonds4

About (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate

(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate (PubChem CID 75497271) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate
PubChem CID75497271
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nnc(C)n2C2CC2)c(F)c1
InChIInChI=1S/C15H16FN3O2/c1-9-3-6-12(13(16)7-9)15(20)21-8-14-18-17-10(2)19(14)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3
InChIKeyVVYXMFNOGGTFKU-UHFFFAOYSA-N
XLogP2.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate?
The IUPAC name of (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate (CID 75497271) is (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate.
What is the SMILES notation for (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate?
The canonical SMILES for (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCc2nnc(C)n2C2CC2)c(F)c1.
What is the InChIKey of (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate?
The InChIKey is VVYXMFNOGGTFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-9-3-6-12(13(16)7-9)15(20)21-8-14-18-17-10(2)19(14)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3.
What are the key properties of (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate?
(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate has a molecular weight of 289.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate is sourced from PubChem (CID 75497271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).