3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid

C13H14N4O4 — CID 82197379

IUPAC3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
SMILESCC(C)OC(=O)c1nnn(-c2cccc(C(=O)O)c2)c1N
InChIInChI=1S/C13H14N4O4/c1-7(2)21-13(20)10-11(14)17(16-15-10)9-5-3-4-8(6-9)12(18)19/h3-7H,14H2,1-2H3,(H,18,19)
InChIKeyULMWOIRPRJUPLG-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.11
Rot. Bonds4

About 3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid

3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid (PubChem CID 82197379) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
PubChem CID82197379
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
SMILESCC(C)OC(=O)c1nnn(-c2cccc(C(=O)O)c2)c1N
InChIInChI=1S/C13H14N4O4/c1-7(2)21-13(20)10-11(14)17(16-15-10)9-5-3-4-8(6-9)12(18)19/h3-7H,14H2,1-2H3,(H,18,19)
InChIKeyULMWOIRPRJUPLG-UHFFFAOYSA-N
XLogP1.11
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate
CID 82200637
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82228047
propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate
CID 82197748
propan-2-yl 5-amino-1-(2-propoxyphenyl)triazole-4-carboxylate
CID 82199508
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
CID 82197303
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864
propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
CID 94945266
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid?
The IUPAC name of 3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid (CID 82197379) is 3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid?
The canonical SMILES for 3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid is CC(C)OC(=O)c1nnn(-c2cccc(C(=O)O)c2)c1N.
What is the InChIKey of 3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid?
The InChIKey is ULMWOIRPRJUPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7(2)21-13(20)10-11(14)17(16-15-10)9-5-3-4-8(6-9)12(18)19/h3-7H,14H2,1-2H3,(H,18,19).
What are the key properties of 3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid?
3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid is sourced from PubChem (CID 82197379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).