5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid

C13H14N4O3 — CID 103203816

IUPAC5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nnc3ccccc3n2)O1
InChIInChI=1S/C13H14N4O3/c18-12(19)11-6-5-8(20-11)7-14-13-15-9-3-1-2-4-10(9)16-17-13/h1-4,8,11H,5-7H2,(H,18,19)(H,14,15,17)
InChIKeyCGOJQJHHOABJFY-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.07
Rot. Bonds4

About 5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid

5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid (PubChem CID 103203816) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid
PubChem CID103203816
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nnc3ccccc3n2)O1
InChIInChI=1S/C13H14N4O3/c18-12(19)11-6-5-8(20-11)7-14-13-15-9-3-1-2-4-10(9)16-17-13/h1-4,8,11H,5-7H2,(H,18,19)(H,14,15,17)
InChIKeyCGOJQJHHOABJFY-UHFFFAOYSA-N
XLogP1.07
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(5,6-diethyl-1,2,4-triazin-3-yl)amino]methyl]oxolane-2-carboxylic acid
CID 105362154
5-[(2-ethylanilino)methyl]oxolane-2-carboxylic acid
CID 103235884
5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid
CID 112636199
3-[(1,2,4-benzotriazin-3-ylamino)methyl]cyclohexan-1-ol
CID 106129278
N-[(3-chlorocyclopentyl)methyl]-1,2,4-benzotriazin-3-amine
CID 114146607
N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine
CID 103204139
5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid
CID 62299948
N-[(4-methylmorpholin-2-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204381
5-[[(6-cyano-3-pyridinyl)amino]methyl]oxolane-2-carboxylic acid
CID 113320504
5-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxolane-2-carboxylic acid
CID 137015890
N-[(4-ethylmorpholin-2-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204537
5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid
CID 114001953

Frequently Asked Questions

What is the IUPAC name of 5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid (CID 103203816) is 5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CNc2nnc3ccccc3n2)O1.
What is the InChIKey of 5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid?
The InChIKey is CGOJQJHHOABJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12(19)11-6-5-8(20-11)7-14-13-15-9-3-1-2-4-10(9)16-17-13/h1-4,8,11H,5-7H2,(H,18,19)(H,14,15,17).
What are the key properties of 5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid?
5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 103203816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).