2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one

C21H31N3O3 — CID 170000309

IUPAC2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCC(C)c1cc2c(=O)n(CC(=O)CCC3CC(C)(O)C3)nc(C(C)C)n2c1
InChIInChI=1S/C21H31N3O3/c1-13(2)16-8-18-20(26)24(22-19(14(3)4)23(18)11-16)12-17(25)7-6-15-9-21(5,27)10-15/h8,11,13-15,27H,6-7,9-10,12H2,1-5H3
InChIKeyQZGACDIYLFHUAC-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.25
Rot. Bonds7

About 2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one

2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 170000309) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID170000309
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCC(C)c1cc2c(=O)n(CC(=O)CCC3CC(C)(O)C3)nc(C(C)C)n2c1
InChIInChI=1S/C21H31N3O3/c1-13(2)16-8-18-20(26)24(22-19(14(3)4)23(18)11-16)12-17(25)7-6-15-9-21(5,27)10-15/h8,11,13-15,27H,6-7,9-10,12H2,1-5H3
InChIKeyQZGACDIYLFHUAC-UHFFFAOYSA-N
XLogP3.25
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 170000309) is 2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one is CC(C)c1cc2c(=O)n(CC(=O)CCC3CC(C)(O)C3)nc(C(C)C)n2c1.
What is the InChIKey of 2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is QZGACDIYLFHUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-13(2)16-8-18-20(26)24(22-19(14(3)4)23(18)11-16)12-17(25)7-6-15-9-21(5,27)10-15/h8,11,13-15,27H,6-7,9-10,12H2,1-5H3.
What are the key properties of 2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one?
2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 373.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-3-methylcyclobutyl)-2-oxobutyl]-4,7-di(propan-2-yl)pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 170000309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).