2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one

C14H23N3O2 — CID 15653134

IUPAC2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESCC(C)(C)N1C(=O)n2cccc2C(O)N1C(C)(C)C
InChIInChI=1S/C14H23N3O2/c1-13(2,3)16-11(18)10-8-7-9-15(10)12(19)17(16)14(4,5)6/h7-9,11,18H,1-6H3
InChIKeyFKTJXZATQDPNIB-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.58
Rot. Bonds

About 2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one

2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 15653134) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one
PubChem CID15653134
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESCC(C)(C)N1C(=O)n2cccc2C(O)N1C(C)(C)C
InChIInChI=1S/C14H23N3O2/c1-13(2,3)16-11(18)10-8-7-9-15(10)12(19)17(16)14(4,5)6/h7-9,11,18H,1-6H3
InChIKeyFKTJXZATQDPNIB-UHFFFAOYSA-N
XLogP2.58
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The IUPAC name of 2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one (CID 15653134) is 2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The canonical SMILES for 2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one is CC(C)(C)N1C(=O)n2cccc2C(O)N1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The InChIKey is FKTJXZATQDPNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-13(2,3)16-11(18)10-8-7-9-15(10)12(19)17(16)14(4,5)6/h7-9,11,18H,1-6H3.
What are the key properties of 2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one has a molecular weight of 265.36 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-1-hydroxy-1H-pyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 15653134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).