3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid

C12H11N3O4 — CID 68929432

IUPAC3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid
SMILESCOC(=O)c1nnn(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C12H11N3O4/c1-19-12(18)9-10(11(16)17)15(14-13-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,17)
InChIKeyVBVVPBFYASNVNX-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.81
Rot. Bonds4

About 3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid

3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid (PubChem CID 68929432) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid
PubChem CID68929432
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid
SMILESCOC(=O)c1nnn(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C12H11N3O4/c1-19-12(18)9-10(11(16)17)15(14-13-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,17)
InChIKeyVBVVPBFYASNVNX-UHFFFAOYSA-N
XLogP0.81
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid?
The IUPAC name of 3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid (CID 68929432) is 3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid?
The canonical SMILES for 3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid is COC(=O)c1nnn(Cc2ccccc2)c1C(=O)O.
What is the InChIKey of 3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid?
The InChIKey is VBVVPBFYASNVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-19-12(18)9-10(11(16)17)15(14-13-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid?
3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methoxycarbonyltriazole-4-carboxylic acid is sourced from PubChem (CID 68929432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).