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

C14H16N4O4 — CID 82200537

IUPACmethyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
SMILESCCCOC(=O)c1cccc(-n2nnc(C(=O)OC)c2N)c1
InChIInChI=1S/C14H16N4O4/c1-3-7-22-13(19)9-5-4-6-10(8-9)18-12(15)11(16-17-18)14(20)21-2/h4-6,8H,3,7,15H2,1-2H3
InChIKeySSMUTOZNKNZUHB-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.20
Rot. Bonds5

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

methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate (PubChem CID 82200537) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
PubChem CID82200537
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Namemethyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
SMILESCCCOC(=O)c1cccc(-n2nnc(C(=O)OC)c2N)c1
InChIInChI=1S/C14H16N4O4/c1-3-7-22-13(19)9-5-4-6-10(8-9)18-12(15)11(16-17-18)14(20)21-2/h4-6,8H,3,7,15H2,1-2H3
InChIKeySSMUTOZNKNZUHB-UHFFFAOYSA-N
XLogP1.20
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940286
butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201521
3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
CID 82197379
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate
CID 82200518
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
1-(3-methoxycarbonylphenyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 94940279
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
methyl 3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82200548
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate (CID 82200537) is methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate is CCCOC(=O)c1cccc(-n2nnc(C(=O)OC)c2N)c1.
What is the InChIKey of methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate?
The InChIKey is SSMUTOZNKNZUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-3-7-22-13(19)9-5-4-6-10(8-9)18-12(15)11(16-17-18)14(20)21-2/h4-6,8H,3,7,15H2,1-2H3.
What are the key properties of methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate?
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 82200537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).