ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate

C13H17N5O2 — CID 115934791

IUPACethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1nncn1C
InChIInChI=1S/C13H17N5O2/c1-3-20-13(19)9-5-4-6-10(14)12(9)15-7-11-17-16-8-18(11)2/h4-6,8,15H,3,7,14H2,1-2H3
InChIKeyJKWRZTLZGYYMOG-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.19
Rot. Bonds5

About ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate

ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate (PubChem CID 115934791) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
PubChem CID115934791
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Nameethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1nncn1C
InChIInChI=1S/C13H17N5O2/c1-3-20-13(19)9-5-4-6-10(14)12(9)15-7-11-17-16-8-18(11)2/h4-6,8,15H,3,7,14H2,1-2H3
InChIKeyJKWRZTLZGYYMOG-UHFFFAOYSA-N
XLogP1.19
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 112578761
3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 112578762
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 113332898
3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304058
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate
CID 115935005
ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate
CID 106106238
2-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
CID 63063434
ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115934703
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate (CID 115934791) is ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate is CCOC(=O)c1cccc(N)c1NCc1nncn1C.
What is the InChIKey of ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The InChIKey is JKWRZTLZGYYMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-3-20-13(19)9-5-4-6-10(14)12(9)15-7-11-17-16-8-18(11)2/h4-6,8,15H,3,7,14H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate has a molecular weight of 275.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate is sourced from PubChem (CID 115934791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).