3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one

C13H10N6O — CID 16671847

IUPAC3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESO=c1n(Cn2nnc3ccccc32)ncc2cccn12
InChIInChI=1S/C13H10N6O/c20-13-17-7-3-4-10(17)8-14-19(13)9-18-12-6-2-1-5-11(12)15-16-18/h1-8H,9H2
InChIKeyXUJULJZUKRRRSJ-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.75
Rot. Bonds2

About 3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one

3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 16671847) has the molecular formula C13H10N6O and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
PubChem CID16671847
Molecular FormulaC13H10N6O
Molecular Weight266.26 g/mol
Exact Mass266.09
IUPAC Name3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESO=c1n(Cn2nnc3ccccc32)ncc2cccn12
InChIInChI=1S/C13H10N6O/c20-13-17-7-3-4-10(17)8-14-19(13)9-18-12-6-2-1-5-11(12)15-16-18/h1-8H,9H2
InChIKeyXUJULJZUKRRRSJ-UHFFFAOYSA-N
XLogP0.75
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one (CID 16671847) is 3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one is O=c1n(Cn2nnc3ccccc32)ncc2cccn12.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
The InChIKey is XUJULJZUKRRRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O/c20-13-17-7-3-4-10(17)8-14-19(13)9-18-12-6-2-1-5-11(12)15-16-18/h1-8H,9H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one has a molecular weight of 266.26 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 16671847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).