(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate

C12H13FN4O2 — CID 61238077

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate
SMILESCc1nnc(COC(=O)c2cc(F)ccc2N)n1C
InChIInChI=1S/C12H13FN4O2/c1-7-15-16-11(17(7)2)6-19-12(18)9-5-8(13)3-4-10(9)14/h3-5H,6,14H2,1-2H3
InChIKeyVACRSYHNNKUZBX-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.20
Rot. Bonds3

About (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate (PubChem CID 61238077) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate
PubChem CID61238077
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate
SMILESCc1nnc(COC(=O)c2cc(F)ccc2N)n1C
InChIInChI=1S/C12H13FN4O2/c1-7-15-16-11(17(7)2)6-19-12(18)9-5-8(13)3-4-10(9)14/h3-5H,6,14H2,1-2H3
InChIKeyVACRSYHNNKUZBX-UHFFFAOYSA-N
XLogP1.20
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate (CID 61238077) is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate is Cc1nnc(COC(=O)c2cc(F)ccc2N)n1C.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate?
The InChIKey is VACRSYHNNKUZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-7-15-16-11(17(7)2)6-19-12(18)9-5-8(13)3-4-10(9)14/h3-5H,6,14H2,1-2H3.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate?
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate has a molecular weight of 264.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 2-amino-5-fluorobenzoate is sourced from PubChem (CID 61238077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).