methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate

C12H12N4O4 — CID 169402123

IUPACmethyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(-c2n[nH]nc2C(N)=O)ccc1OC
InChIInChI=1S/C12H12N4O4/c1-19-8-4-3-6(5-7(8)12(18)20-2)9-10(11(13)17)15-16-14-9/h3-5H,1-2H3,(H2,13,17)(H,14,15,16)
InChIKeyVINFFRFCZXKOGD-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.37
Rot. Bonds4

About methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate

methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate (PubChem CID 169402123) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
PubChem CID169402123
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Namemethyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(-c2n[nH]nc2C(N)=O)ccc1OC
InChIInChI=1S/C12H12N4O4/c1-19-8-4-3-6(5-7(8)12(18)20-2)9-10(11(13)17)15-16-14-9/h3-5H,1-2H3,(H2,13,17)(H,14,15,16)
InChIKeyVINFFRFCZXKOGD-UHFFFAOYSA-N
XLogP0.37
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate?
The IUPAC name of methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate (CID 169402123) is methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate.
What is the SMILES notation for methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate?
The canonical SMILES for methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate is COC(=O)c1cc(-c2n[nH]nc2C(N)=O)ccc1OC.
What is the InChIKey of methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate?
The InChIKey is VINFFRFCZXKOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-19-8-4-3-6(5-7(8)12(18)20-2)9-10(11(13)17)15-16-14-9/h3-5H,1-2H3,(H2,13,17)(H,14,15,16).
What are the key properties of methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate?
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate has a molecular weight of 276.25 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate is sourced from PubChem (CID 169402123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).