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

C12H12F2N4O2 — CID 104700500

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
SMILESCc1nnc(COC(=O)c2cc(F)c(N)cc2F)n1C
InChIInChI=1S/C12H12F2N4O2/c1-6-16-17-11(18(6)2)5-20-12(19)7-3-9(14)10(15)4-8(7)13/h3-4H,5,15H2,1-2H3
InChIKeyXSCZWYVUEXAQTP-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.34
Rot. Bonds3

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

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate (PubChem CID 104700500) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
PubChem CID104700500
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
SMILESCc1nnc(COC(=O)c2cc(F)c(N)cc2F)n1C
InChIInChI=1S/C12H12F2N4O2/c1-6-16-17-11(18(6)2)5-20-12(19)7-3-9(14)10(15)4-8(7)13/h3-4H,5,15H2,1-2H3
InChIKeyXSCZWYVUEXAQTP-UHFFFAOYSA-N
XLogP1.34
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline
CID 55217994
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 112580387
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700514
(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700346
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate
CID 61323181
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888084
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate
CID 75497271
(5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate
CID 102878379

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate (CID 104700500) is (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate is Cc1nnc(COC(=O)c2cc(F)c(N)cc2F)n1C.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate?
The InChIKey is XSCZWYVUEXAQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c1-6-16-17-11(18(6)2)5-20-12(19)7-3-9(14)10(15)4-8(7)13/h3-4H,5,15H2,1-2H3.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate?
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate has a molecular weight of 282.25 g/mol, XLogP of 1.34, 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 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).