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

C13H17N5O2 — CID 106304059

IUPACmethyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
SMILESCCn1cnnc1CNc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C13H17N5O2/c1-3-18-8-16-17-12(18)7-15-11-5-4-9(6-10(11)14)13(19)20-2/h4-6,8,15H,3,7,14H2,1-2H3
InChIKeyUBNQUKRNLWYYQN-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.28
Rot. Bonds5

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

methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate (PubChem CID 106304059) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
PubChem CID106304059
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Namemethyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
SMILESCCn1cnnc1CNc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C13H17N5O2/c1-3-18-8-16-17-12(18)7-15-11-5-4-9(6-10(11)14)13(19)20-2/h4-6,8,15H,3,7,14H2,1-2H3
InChIKeyUBNQUKRNLWYYQN-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303033
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methoxybenzamide
CID 106301571
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
CID 103813824
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703
4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide
CID 106302003
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170962
methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
CID 46344411
4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine
CID 114170726

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate (CID 106304059) is methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate is CCn1cnnc1CNc1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The InChIKey is UBNQUKRNLWYYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-3-18-8-16-17-12(18)7-15-11-5-4-9(6-10(11)14)13(19)20-2/h4-6,8,15H,3,7,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate?
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate has a molecular weight of 275.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate is sourced from PubChem (CID 106304059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).