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

C14H17FN4O2 — CID 103298029

IUPAC(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2ncnn2C(C)C)c1F
InChIInChI=1S/C14H17FN4O2/c1-8(2)19-12(17-7-18-19)6-21-14(20)11-5-10(16)4-9(3)13(11)15/h4-5,7-8H,6,16H2,1-3H3
InChIKeyLFGAYLGJORMOTA-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.25
Rot. Bonds4

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

(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103298029) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103298029
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2ncnn2C(C)C)c1F
InChIInChI=1S/C14H17FN4O2/c1-8(2)19-12(17-7-18-19)6-21-14(20)11-5-10(16)4-9(3)13(11)15/h4-5,7-8H,6,16H2,1-3H3
InChIKeyLFGAYLGJORMOTA-UHFFFAOYSA-N
XLogP2.25
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.25
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 4-amino-2,5-difluorobenzoate
CID 104700514
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate
CID 81094847
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297925
(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297900
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297902
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate (CID 103298029) is (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCc2ncnn2C(C)C)c1F.
What is the InChIKey of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is LFGAYLGJORMOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-8(2)19-12(17-7-18-19)6-21-14(20)11-5-10(16)4-9(3)13(11)15/h4-5,7-8H,6,16H2,1-3H3.
What are the key properties of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate?
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 292.31 g/mol, XLogP of 2.25, 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 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103298029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).