4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid

C12H14N4O3 — CID 103203861

IUPAC4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid
SMILESCOC(CNc1nnc2ccccc2n1)CC(=O)O
InChIInChI=1S/C12H14N4O3/c1-19-8(6-11(17)18)7-13-12-14-9-4-2-3-5-10(9)15-16-12/h2-5,8H,6-7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyKEWFOOZPLLWBJD-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.93
Rot. Bonds6

About 4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid

4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid (PubChem CID 103203861) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid
PubChem CID103203861
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid
SMILESCOC(CNc1nnc2ccccc2n1)CC(=O)O
InChIInChI=1S/C12H14N4O3/c1-19-8(6-11(17)18)7-13-12-14-9-4-2-3-5-10(9)15-16-12/h2-5,8H,6-7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyKEWFOOZPLLWBJD-UHFFFAOYSA-N
XLogP0.93
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid?
The IUPAC name of 4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid (CID 103203861) is 4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid.
What is the SMILES notation for 4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid?
The canonical SMILES for 4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid is COC(CNc1nnc2ccccc2n1)CC(=O)O.
What is the InChIKey of 4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid?
The InChIKey is KEWFOOZPLLWBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-19-8(6-11(17)18)7-13-12-14-9-4-2-3-5-10(9)15-16-12/h2-5,8H,6-7H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid?
4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-benzotriazin-3-ylamino)-3-methoxybutanoic acid is sourced from PubChem (CID 103203861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).