3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one

C20H21N7O2 — CID 66699750

IUPAC3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one
SMILESO=c1[nH]c2ncc(-c3ccc(-c4ncn[nH]4)cc3)nc2n1CCC1CCOCC1
InChIInChI=1S/C20H21N7O2/c28-20-25-18-19(27(20)8-5-13-6-9-29-10-7-13)24-16(11-21-18)14-1-3-15(4-2-14)17-22-12-23-26-17/h1-4,11-13H,5-10H2,(H,21,25,28)(H,22,23,26)
InChIKeyFFGUSRSMWFYKGK-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.39
Rot. Bonds5

About 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one

3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 66699750) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID66699750
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one
SMILESO=c1[nH]c2ncc(-c3ccc(-c4ncn[nH]4)cc3)nc2n1CCC1CCOCC1
InChIInChI=1S/C20H21N7O2/c28-20-25-18-19(27(20)8-5-13-6-9-29-10-7-13)24-16(11-21-18)14-1-3-15(4-2-14)17-22-12-23-26-17/h1-4,11-13H,5-10H2,(H,21,25,28)(H,22,23,26)
InChIKeyFFGUSRSMWFYKGK-UHFFFAOYSA-N
XLogP2.39
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one (CID 66699750) is 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one is O=c1[nH]c2ncc(-c3ccc(-c4ncn[nH]4)cc3)nc2n1CCC1CCOCC1.
What is the InChIKey of 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is FFGUSRSMWFYKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c28-20-25-18-19(27(20)8-5-13-6-9-29-10-7-13)24-16(11-21-18)14-1-3-15(4-2-14)17-22-12-23-26-17/h1-4,11-13H,5-10H2,(H,21,25,28)(H,22,23,26).
What are the key properties of 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one?
3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 391.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 66699750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).