methyl 5-amino-1-benzyltriazole-4-carboxylate

C11H12N4O2 — CID 1234753

IUPACmethyl 5-amino-1-benzyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccccc2)c1N
InChIInChI=1S/C11H12N4O2/c1-17-11(16)9-10(12)15(14-13-9)7-8-5-3-2-4-6-8/h2-6H,7,12H2,1H3
InChIKeyMJWNUBRBZBLGOM-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.70
Rot. Bonds3

About methyl 5-amino-1-benzyltriazole-4-carboxylate

methyl 5-amino-1-benzyltriazole-4-carboxylate (PubChem CID 1234753) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 5-amino-1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-benzyltriazole-4-carboxylate
PubChem CID1234753
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namemethyl 5-amino-1-benzyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccccc2)c1N
InChIInChI=1S/C11H12N4O2/c1-17-11(16)9-10(12)15(14-13-9)7-8-5-3-2-4-6-8/h2-6H,7,12H2,1H3
InChIKeyMJWNUBRBZBLGOM-UHFFFAOYSA-N
XLogP0.70
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-benzyltriazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-benzyltriazole-4-carboxylate (CID 1234753) is methyl 5-amino-1-benzyltriazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-benzyltriazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-benzyltriazole-4-carboxylate is COC(=O)c1nnn(Cc2ccccc2)c1N.
What is the InChIKey of methyl 5-amino-1-benzyltriazole-4-carboxylate?
The InChIKey is MJWNUBRBZBLGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-17-11(16)9-10(12)15(14-13-9)7-8-5-3-2-4-6-8/h2-6H,7,12H2,1H3.
What are the key properties of methyl 5-amino-1-benzyltriazole-4-carboxylate?
methyl 5-amino-1-benzyltriazole-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 1234753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).