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

C14H18N4O3 — CID 104784086

IUPAC(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCc1ncnn1C(C)C
InChIInChI=1S/C14H18N4O3/c1-9(2)18-13(16-8-17-18)7-21-14(19)11-5-4-10(15)6-12(11)20-3/h4-6,8-9H,7,15H2,1-3H3
InChIKeyLNCKQTHFTHWPDT-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.81
Rot. Bonds5

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

(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate (PubChem CID 104784086) 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 4-amino-2-methoxybenzoate.

Molecular Properties

Compound Name(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate
PubChem CID104784086
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCc1ncnn1C(C)C
InChIInChI=1S/C14H18N4O3/c1-9(2)18-13(16-8-17-18)7-21-14(19)11-5-4-10(15)6-12(11)20-3/h4-6,8-9H,7,15H2,1-3H3
InChIKeyLNCKQTHFTHWPDT-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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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
The IUPAC name of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate (CID 104784086) is (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate.
What is the SMILES notation for (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
The canonical SMILES for (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate is COc1cc(N)ccc1C(=O)OCc1ncnn1C(C)C.
What is the InChIKey of (2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-methoxybenzoate?
The InChIKey is LNCKQTHFTHWPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9(2)18-13(16-8-17-18)7-21-14(19)11-5-4-10(15)6-12(11)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 4-amino-2-methoxybenzoate?
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2-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 4-amino-2-methoxybenzoate is sourced from PubChem (CID 104784086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).