2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H31N5O3 — CID 135698253

IUPAC2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(C(CO)NC(C)C)ccc3OCC)nn12
InChIInChI=1S/C22H31N5O3/c1-6-8-19-24-14(5)20-22(29)25-21(26-27(19)20)16-11-15(9-10-18(16)30-7-2)17(12-28)23-13(3)4/h9-11,13,17,23,28H,6-8,12H2,1-5H3,(H,25,26,29)
InChIKeyYAOKYJOQNZYKQW-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.78
Rot. Bonds9

About 2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135698253) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135698253
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(C(CO)NC(C)C)ccc3OCC)nn12
InChIInChI=1S/C22H31N5O3/c1-6-8-19-24-14(5)20-22(29)25-21(26-27(19)20)16-11-15(9-10-18(16)30-7-2)17(12-28)23-13(3)4/h9-11,13,17,23,28H,6-8,12H2,1-5H3,(H,25,26,29)
InChIKeyYAOKYJOQNZYKQW-UHFFFAOYSA-N
XLogP2.78
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135698253) is 2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(C(CO)NC(C)C)ccc3OCC)nn12.
What is the InChIKey of 2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is YAOKYJOQNZYKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-6-8-19-24-14(5)20-22(29)25-21(26-27(19)20)16-11-15(9-10-18(16)30-7-2)17(12-28)23-13(3)4/h9-11,13,17,23,28H,6-8,12H2,1-5H3,(H,25,26,29).
What are the key properties of 2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 413.52 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[2-hydroxy-1-(propan-2-ylamino)ethyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135698253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).