3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

C20H17N5O4 — CID 1392021

IUPAC3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC
InChIInChI=1S/C20H17N5O4/c1-28-15-9-8-13(10-16(15)29-2)18(27)22-19-23-20-21-14(11-17(26)25(20)24-19)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,21,22,23,24,27)
InChIKeyKQLOFSRROADBES-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.35
Rot. Bonds5

About 3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (PubChem CID 1392021) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
PubChem CID1392021
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC
InChIInChI=1S/C20H17N5O4/c1-28-15-9-8-13(10-16(15)29-2)18(27)22-19-23-20-21-14(11-17(26)25(20)24-19)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,21,22,23,24,27)
InChIKeyKQLOFSRROADBES-UHFFFAOYSA-N
XLogP2.35
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The IUPAC name of 3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (CID 1392021) is 3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is COc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The InChIKey is KQLOFSRROADBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-28-15-9-8-13(10-16(15)29-2)18(27)22-19-23-20-21-14(11-17(26)25(20)24-19)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,21,22,23,24,27).
What are the key properties of 3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide has a molecular weight of 391.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(7-oxo-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is sourced from PubChem (CID 1392021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).