5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H12ClFN4O2 — CID 74221795

IUPAC5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2cc(=O)n3[nH]c(-c4ccc(F)cc4)nc3n2)ccc1Cl
InChIInChI=1S/C18H12ClFN4O2/c1-26-15-8-11(4-7-13(15)19)14-9-16(25)24-18(21-14)22-17(23-24)10-2-5-12(20)6-3-10/h2-9H,1H3,(H,21,22,23)
InChIKeyFDIFDUKIGOJXJC-UHFFFAOYSA-N
MW370.77 g/mol
LogP3.55
Rot. Bonds3

About 5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 74221795) has the molecular formula C18H12ClFN4O2 and a molecular weight of 370.77 g/mol. Its IUPAC name is 5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID74221795
Molecular FormulaC18H12ClFN4O2
Molecular Weight370.77 g/mol
Exact Mass370.06
IUPAC Name5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2cc(=O)n3[nH]c(-c4ccc(F)cc4)nc3n2)ccc1Cl
InChIInChI=1S/C18H12ClFN4O2/c1-26-15-8-11(4-7-13(15)19)14-9-16(25)24-18(21-14)22-17(23-24)10-2-5-12(20)6-3-10/h2-9H,1H3,(H,21,22,23)
InChIKeyFDIFDUKIGOJXJC-UHFFFAOYSA-N
XLogP3.55
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.77
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 74221795) is 5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1cc(-c2cc(=O)n3[nH]c(-c4ccc(F)cc4)nc3n2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FDIFDUKIGOJXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O2/c1-26-15-8-11(4-7-13(15)19)14-9-16(25)24-18(21-14)22-17(23-24)10-2-5-12(20)6-3-10/h2-9H,1H3,(H,21,22,23).
What are the key properties of 5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 370.77 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 74221795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).