methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate

C10H11N5O2 — CID 13135877

IUPACmethyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(N)cc2)c1N
InChIInChI=1S/C10H11N5O2/c1-17-10(16)8-9(12)15(14-13-8)7-4-2-6(11)3-5-7/h2-5H,11-12H2,1H3
InChIKeyGFQBMELVUYWRFZ-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.22
Rot. Bonds2

About methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate

methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate (PubChem CID 13135877) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
PubChem CID13135877
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Namemethyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(N)cc2)c1N
InChIInChI=1S/C10H11N5O2/c1-17-10(16)8-9(12)15(14-13-8)7-4-2-6(11)3-5-7/h2-5H,11-12H2,1H3
InChIKeyGFQBMELVUYWRFZ-UHFFFAOYSA-N
XLogP0.22
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
CID 94939028
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
CID 7184652
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
5-amino-1-(4-fluorophenyl)triazole-4-carboxamide
CID 1460729
methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate (CID 13135877) is methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate is COC(=O)c1nnn(-c2ccc(N)cc2)c1N.
What is the InChIKey of methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate?
The InChIKey is GFQBMELVUYWRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-17-10(16)8-9(12)15(14-13-8)7-4-2-6(11)3-5-7/h2-5H,11-12H2,1H3.
What are the key properties of methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate?
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate has a molecular weight of 233.23 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate is sourced from PubChem (CID 13135877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).