5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H17ClN4O2 — CID 58447974

IUPAC5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1OC(C)c1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C20H17ClN4O2/c1-12-15(21)9-6-10-17(12)27-13(2)16-11-18(26)25-20(22-16)23-19(24-25)14-7-4-3-5-8-14/h3-11,13H,1-2H3,(H,22,23,24)
InChIKeyZOGNEKRPEZAEGW-UHFFFAOYSA-N
MW380.84 g/mol
LogP4.19
Rot. Bonds4

About 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58447974) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58447974
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1OC(C)c1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C20H17ClN4O2/c1-12-15(21)9-6-10-17(12)27-13(2)16-11-18(26)25-20(22-16)23-19(24-25)14-7-4-3-5-8-14/h3-11,13H,1-2H3,(H,22,23,24)
InChIKeyZOGNEKRPEZAEGW-UHFFFAOYSA-N
XLogP4.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58447974) is 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1c(Cl)cccc1OC(C)c1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZOGNEKRPEZAEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-12-15(21)9-6-10-17(12)27-13(2)16-11-18(26)25-20(22-16)23-19(24-25)14-7-4-3-5-8-14/h3-11,13H,1-2H3,(H,22,23,24).
What are the key properties of 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 380.84 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chloro-2-methylphenoxy)ethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58447974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).