methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate

C11H12N4O2 — CID 4912897

IUPACmethyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2cccc(C)c2)c1N
InChIInChI=1S/C11H12N4O2/c1-7-4-3-5-8(6-7)15-10(12)9(13-14-15)11(16)17-2/h3-6H,12H2,1-2H3
InChIKeyYFGOMJVOGHNAAY-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.94
Rot. Bonds2

About methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate

methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate (PubChem CID 4912897) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
PubChem CID4912897
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namemethyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2cccc(C)c2)c1N
InChIInChI=1S/C11H12N4O2/c1-7-4-3-5-8(6-7)15-10(12)9(13-14-15)11(16)17-2/h3-6H,12H2,1-2H3
InChIKeyYFGOMJVOGHNAAY-UHFFFAOYSA-N
XLogP0.94
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-benzyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 3238804
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
5-amino-N-(2,3-dimethylphenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 27262034
5-amino-N-cyclopentyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 4102161
5-amino-N-(2-fluorophenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 4546892
5-amino-N-(2-chloro-5-methoxyphenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 17015703
5-amino-1-(3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 17015713
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 94068957

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate (CID 4912897) is methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate is COC(=O)c1nnn(-c2cccc(C)c2)c1N.
What is the InChIKey of methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate?
The InChIKey is YFGOMJVOGHNAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7-4-3-5-8(6-7)15-10(12)9(13-14-15)11(16)17-2/h3-6H,12H2,1-2H3.
What are the key properties of methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate?
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 4912897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).