7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H14ClFN4O — CID 4211702

IUPAC7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3c(F)cccc3Cl)n3ncnc3N2)cc1
InChIInChI=1S/C18H14ClFN4O/c1-25-12-7-5-11(6-8-12)15-9-16(24-18(23-15)21-10-22-24)17-13(19)3-2-4-14(17)20/h2-10,16H,1H3,(H,21,22,23)
InChIKeyYKSGONVEZVJEHM-UHFFFAOYSA-N
MW356.79 g/mol
LogP4.14
Rot. Bonds3

About 7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4211702) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is 7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4211702
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC Name7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3c(F)cccc3Cl)n3ncnc3N2)cc1
InChIInChI=1S/C18H14ClFN4O/c1-25-12-7-5-11(6-8-12)15-9-16(24-18(23-15)21-10-22-24)17-13(19)3-2-4-14(17)20/h2-10,16H,1H3,(H,21,22,23)
InChIKeyYKSGONVEZVJEHM-UHFFFAOYSA-N
XLogP4.14
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4211702) is 7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2=CC(c3c(F)cccc3Cl)n3ncnc3N2)cc1.
What is the InChIKey of 7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YKSGONVEZVJEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c1-25-12-7-5-11(6-8-12)15-9-16(24-18(23-15)21-10-22-24)17-13(19)3-2-4-14(17)20/h2-10,16H,1H3,(H,21,22,23).
What are the key properties of 7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 356.79 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4211702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).