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

C14H18N4O3 — CID 81094847

IUPAC(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OCc2ncnn2C(C)C)c1
InChIInChI=1S/C14H18N4O3/c1-9(2)18-13(16-8-17-18)7-21-14(19)10-4-11(15)6-12(5-10)20-3/h4-6,8-9H,7,15H2,1-3H3
InChIKeyYJKROCYDMLBZHD-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.81
Rot. Bonds5

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

(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate (PubChem CID 81094847) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate.

Molecular Properties

Compound Name(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate
PubChem CID81094847
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate
SMILESCOc1cc(N)cc(C(=O)OCc2ncnn2C(C)C)c1
InChIInChI=1S/C14H18N4O3/c1-9(2)18-13(16-8-17-18)7-21-14(19)10-4-11(15)6-12(5-10)20-3/h4-6,8-9H,7,15H2,1-3H3
InChIKeyYJKROCYDMLBZHD-UHFFFAOYSA-N
XLogP1.81
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

pyridin-4-ylmethyl 3-amino-5-methoxybenzoate
CID 81091463
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
1-[4-methoxy-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
CID 82003496
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092336
(5-bromo-2-fluorophenyl)methyl 3-amino-5-methoxybenzoate
CID 81094852
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
CID 81091460
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 81092161
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81093824
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate
CID 81095128

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate?
The IUPAC name of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate (CID 81094847) is (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate.
What is the SMILES notation for (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate?
The canonical SMILES for (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate is COc1cc(N)cc(C(=O)OCc2ncnn2C(C)C)c1.
What is the InChIKey of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate?
The InChIKey is YJKROCYDMLBZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9(2)18-13(16-8-17-18)7-21-14(19)10-4-11(15)6-12(5-10)20-3/h4-6,8-9H,7,15H2,1-3H3.
What are the key properties of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate?
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate has a molecular weight of 290.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 3-amino-5-methoxybenzoate is sourced from PubChem (CID 81094847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).