7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C21H19ClN4O4 — CID 91623460

IUPAC7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1cc(-c2nnc3c(=O)n(Cc4ccc(Cl)cc4)ccn23)cc(OC)c1OC
InChIInChI=1S/C21H19ClN4O4/c1-28-16-10-14(11-17(29-2)18(16)30-3)19-23-24-20-21(27)25(8-9-26(19)20)12-13-4-6-15(22)7-5-13/h4-11H,12H2,1-3H3
InChIKeyYSMPQYRRFCAWQG-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.29
Rot. Bonds6

About 7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 91623460) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID91623460
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1cc(-c2nnc3c(=O)n(Cc4ccc(Cl)cc4)ccn23)cc(OC)c1OC
InChIInChI=1S/C21H19ClN4O4/c1-28-16-10-14(11-17(29-2)18(16)30-3)19-23-24-20-21(27)25(8-9-26(19)20)12-13-4-6-15(22)7-5-13/h4-11H,12H2,1-3H3
InChIKeyYSMPQYRRFCAWQG-UHFFFAOYSA-N
XLogP3.29
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 91623460) is 7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1cc(-c2nnc3c(=O)n(Cc4ccc(Cl)cc4)ccn23)cc(OC)c1OC.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is YSMPQYRRFCAWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-28-16-10-14(11-17(29-2)18(16)30-3)19-23-24-20-21(27)25(8-9-26(19)20)12-13-4-6-15(22)7-5-13/h4-11H,12H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 426.86 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 91623460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).