5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H21ClN4O2 — CID 3357005

IUPAC5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3ccc(Cl)cc3)Nc3ncnn32)cc1OC
InChIInChI=1S/C20H21ClN4O2/c1-3-27-18-9-6-14(10-19(18)26-2)17-11-16(13-4-7-15(21)8-5-13)24-20-22-12-23-25(17)20/h4-10,12,16-17H,3,11H2,1-2H3,(H,22,23,24)
InChIKeyWQQOFPQFTJZPHQ-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.49
Rot. Bonds5

About 5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3357005) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3357005
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3ccc(Cl)cc3)Nc3ncnn32)cc1OC
InChIInChI=1S/C20H21ClN4O2/c1-3-27-18-9-6-14(10-19(18)26-2)17-11-16(13-4-7-15(21)8-5-13)24-20-22-12-23-25(17)20/h4-10,12,16-17H,3,11H2,1-2H3,(H,22,23,24)
InChIKeyWQQOFPQFTJZPHQ-UHFFFAOYSA-N
XLogP4.49
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3357005) is 5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(C2CC(c3ccc(Cl)cc3)Nc3ncnn32)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WQQOFPQFTJZPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-3-27-18-9-6-14(10-19(18)26-2)17-11-16(13-4-7-15(21)8-5-13)24-20-22-12-23-25(17)20/h4-10,12,16-17H,3,11H2,1-2H3,(H,22,23,24).
What are the key properties of 5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 384.87 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3357005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).