3-(3-amino-1,2,4-benzotriazin-7-yl)phenol

C13H10N4O — CID 18455703

IUPAC3-(3-amino-1,2,4-benzotriazin-7-yl)phenol
SMILESNc1nnc2cc(-c3cccc(O)c3)ccc2n1
InChIInChI=1S/C13H10N4O/c14-13-15-11-5-4-9(7-12(11)16-17-13)8-2-1-3-10(18)6-8/h1-7,18H,(H2,14,15,17)
InChIKeyWCBDDBSMIBIXTG-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.98
Rot. Bonds1

About 3-(3-amino-1,2,4-benzotriazin-7-yl)phenol

3-(3-amino-1,2,4-benzotriazin-7-yl)phenol (PubChem CID 18455703) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-(3-amino-1,2,4-benzotriazin-7-yl)phenol.

Molecular Properties

Compound Name3-(3-amino-1,2,4-benzotriazin-7-yl)phenol
PubChem CID18455703
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name3-(3-amino-1,2,4-benzotriazin-7-yl)phenol
SMILESNc1nnc2cc(-c3cccc(O)c3)ccc2n1
InChIInChI=1S/C13H10N4O/c14-13-15-11-5-4-9(7-12(11)16-17-13)8-2-1-3-10(18)6-8/h1-7,18H,(H2,14,15,17)
InChIKeyWCBDDBSMIBIXTG-UHFFFAOYSA-N
XLogP1.98
TPSA84.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2,4-benzotriazin-7-yl)phenol?
The IUPAC name of 3-(3-amino-1,2,4-benzotriazin-7-yl)phenol (CID 18455703) is 3-(3-amino-1,2,4-benzotriazin-7-yl)phenol.
What is the SMILES notation for 3-(3-amino-1,2,4-benzotriazin-7-yl)phenol?
The canonical SMILES for 3-(3-amino-1,2,4-benzotriazin-7-yl)phenol is Nc1nnc2cc(-c3cccc(O)c3)ccc2n1.
What is the InChIKey of 3-(3-amino-1,2,4-benzotriazin-7-yl)phenol?
The InChIKey is WCBDDBSMIBIXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O/c14-13-15-11-5-4-9(7-12(11)16-17-13)8-2-1-3-10(18)6-8/h1-7,18H,(H2,14,15,17).
What are the key properties of 3-(3-amino-1,2,4-benzotriazin-7-yl)phenol?
3-(3-amino-1,2,4-benzotriazin-7-yl)phenol has a molecular weight of 238.25 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,2,4-benzotriazin-7-yl)phenol is sourced from PubChem (CID 18455703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).