5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid

C11H9ClN4O4 — CID 82197864

IUPAC5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
SMILESCOC(=O)c1nnn(-c2ccc(Cl)c(C(=O)O)c2)c1N
InChIInChI=1S/C11H9ClN4O4/c1-20-11(19)8-9(13)16(15-14-8)5-2-3-7(12)6(4-5)10(17)18/h2-4H,13H2,1H3,(H,17,18)
InChIKeyWXINUNNGTUUCRF-UHFFFAOYSA-N
MW296.67 g/mol
LogP0.99
Rot. Bonds3

About 5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid

5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid (PubChem CID 82197864) has the molecular formula C11H9ClN4O4 and a molecular weight of 296.67 g/mol. Its IUPAC name is 5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
PubChem CID82197864
Molecular FormulaC11H9ClN4O4
Molecular Weight296.67 g/mol
Exact Mass296.03
IUPAC Name5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
SMILESCOC(=O)c1nnn(-c2ccc(Cl)c(C(=O)O)c2)c1N
InChIInChI=1S/C11H9ClN4O4/c1-20-11(19)8-9(13)16(15-14-8)5-2-3-7(12)6(4-5)10(17)18/h2-4H,13H2,1H3,(H,17,18)
InChIKeyWXINUNNGTUUCRF-UHFFFAOYSA-N
XLogP0.99
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 82200980
methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
CID 94939028
5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide
CID 6498307
2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid
CID 82197850
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid
CID 82197856
3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
CID 82197379
dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate
CID 7184649
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid?
The IUPAC name of 5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid (CID 82197864) is 5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid?
The canonical SMILES for 5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid is COC(=O)c1nnn(-c2ccc(Cl)c(C(=O)O)c2)c1N.
What is the InChIKey of 5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid?
The InChIKey is WXINUNNGTUUCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O4/c1-20-11(19)8-9(13)16(15-14-8)5-2-3-7(12)6(4-5)10(17)18/h2-4H,13H2,1H3,(H,17,18).
What are the key properties of 5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid?
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid has a molecular weight of 296.67 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid is sourced from PubChem (CID 82197864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).