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

C10H10N4O2 — CID 28819360

IUPACmethyl 1-(4-aminophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(N)cc2)nn1
InChIInChI=1S/C10H10N4O2/c1-16-10(15)9-6-14(13-12-9)8-4-2-7(11)3-5-8/h2-6H,11H2,1H3
InChIKeyKRTYKWWVPCSZFP-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.64
Rot. Bonds2

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

methyl 1-(4-aminophenyl)triazole-4-carboxylate (PubChem CID 28819360) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is methyl 1-(4-aminophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-aminophenyl)triazole-4-carboxylate
PubChem CID28819360
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Namemethyl 1-(4-aminophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(N)cc2)nn1
InChIInChI=1S/C10H10N4O2/c1-16-10(15)9-6-14(13-12-9)8-4-2-7(11)3-5-8/h2-6H,11H2,1H3
InChIKeyKRTYKWWVPCSZFP-UHFFFAOYSA-N
XLogP0.64
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-aminophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(4-aminophenyl)triazole-4-carboxylate (CID 28819360) is methyl 1-(4-aminophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-aminophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-aminophenyl)triazole-4-carboxylate is COC(=O)c1cn(-c2ccc(N)cc2)nn1.
What is the InChIKey of methyl 1-(4-aminophenyl)triazole-4-carboxylate?
The InChIKey is KRTYKWWVPCSZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-16-10(15)9-6-14(13-12-9)8-4-2-7(11)3-5-8/h2-6H,11H2,1H3.
What are the key properties of methyl 1-(4-aminophenyl)triazole-4-carboxylate?
methyl 1-(4-aminophenyl)triazole-4-carboxylate has a molecular weight of 218.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-aminophenyl)triazole-4-carboxylate is sourced from PubChem (CID 28819360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).