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

C13H14F2N4O2 — CID 104700514

IUPAC(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
SMILESCC(C)n1ncnc1COC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C13H14F2N4O2/c1-7(2)19-12(17-6-18-19)5-21-13(20)8-3-10(15)11(16)4-9(8)14/h3-4,6-7H,5,16H2,1-2H3
InChIKeyOFPLDEPCMYVBPG-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.08
Rot. Bonds4

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

(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate (PubChem CID 104700514) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
PubChem CID104700514
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
SMILESCC(C)n1ncnc1COC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C13H14F2N4O2/c1-7(2)19-12(17-6-18-19)5-21-13(20)8-3-10(15)11(16)4-9(8)14/h3-4,6-7H,5,16H2,1-2H3
InChIKeyOFPLDEPCMYVBPG-UHFFFAOYSA-N
XLogP2.08
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.08
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

(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103298029
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700500
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate
CID 81094847
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700346
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate
CID 104700324
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
2-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79141488

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate?
The IUPAC name of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate (CID 104700514) is (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate is CC(C)n1ncnc1COC(=O)c1cc(F)c(N)cc1F.
What is the InChIKey of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate?
The InChIKey is OFPLDEPCMYVBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-7(2)19-12(17-6-18-19)5-21-13(20)8-3-10(15)11(16)4-9(8)14/h3-4,6-7H,5,16H2,1-2H3.
What are the key properties of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate?
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate has a molecular weight of 296.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).