5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine

C23H23N6O2P — CID 163920050

IUPAC5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine
SMILESCCP(=O)(OC)c1ccc(-c2cnc3nnn(C(C)c4ccc5cccn5c4)c3n2)cc1
InChIInChI=1S/C23H23N6O2P/c1-4-32(30,31-3)20-11-8-17(9-12-20)21-14-24-22-23(25-21)29(27-26-22)16(2)18-7-10-19-6-5-13-28(19)15-18/h5-16H,4H2,1-3H3
InChIKeySKUWFVZKVDJGOB-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.32
Rot. Bonds6

About 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine

5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine (PubChem CID 163920050) has the molecular formula C23H23N6O2P and a molecular weight of 446.45 g/mol. Its IUPAC name is 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine
PubChem CID163920050
Molecular FormulaC23H23N6O2P
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine
SMILESCCP(=O)(OC)c1ccc(-c2cnc3nnn(C(C)c4ccc5cccn5c4)c3n2)cc1
InChIInChI=1S/C23H23N6O2P/c1-4-32(30,31-3)20-11-8-17(9-12-20)21-14-24-22-23(25-21)29(27-26-22)16(2)18-7-10-19-6-5-13-28(19)15-18/h5-16H,4H2,1-3H3
InChIKeySKUWFVZKVDJGOB-UHFFFAOYSA-N
XLogP4.32
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine?
The IUPAC name of 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine (CID 163920050) is 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine.
What is the SMILES notation for 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine?
The canonical SMILES for 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine is CCP(=O)(OC)c1ccc(-c2cnc3nnn(C(C)c4ccc5cccn5c4)c3n2)cc1.
What is the InChIKey of 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine?
The InChIKey is SKUWFVZKVDJGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N6O2P/c1-4-32(30,31-3)20-11-8-17(9-12-20)21-14-24-22-23(25-21)29(27-26-22)16(2)18-7-10-19-6-5-13-28(19)15-18/h5-16H,4H2,1-3H3.
What are the key properties of 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine?
5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine has a molecular weight of 446.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine is sourced from PubChem (CID 163920050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).