5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid

C12H10N6O3 — CID 62054721

IUPAC5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cn1nnc2ccccc2c1=O
InChIInChI=1S/C12H10N6O3/c1-7-10(12(20)21)14-16-17(7)6-18-11(19)8-4-2-3-5-9(8)13-15-18/h2-5H,6H2,1H3,(H,20,21)
InChIKeyDVWTUANZXPKFIC-UHFFFAOYSA-N
MW286.25 g/mol
LogP-0.10
Rot. Bonds3

About 5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid

5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62054721) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID62054721
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cn1nnc2ccccc2c1=O
InChIInChI=1S/C12H10N6O3/c1-7-10(12(20)21)14-16-17(7)6-18-11(19)8-4-2-3-5-9(8)13-15-18/h2-5H,6H2,1H3,(H,20,21)
InChIKeyDVWTUANZXPKFIC-UHFFFAOYSA-N
XLogP-0.10
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyridine-2-carboxylic acid
CID 63073904
3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 24589541
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid
CID 43421964
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370126

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid (CID 62054721) is 5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cn1nnc2ccccc2c1=O.
What is the InChIKey of 5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is DVWTUANZXPKFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-7-10(12(20)21)14-16-17(7)6-18-11(19)8-4-2-3-5-9(8)13-15-18/h2-5H,6H2,1H3,(H,20,21).
What are the key properties of 5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid?
5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62054721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).