5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H19ClN4O3 — CID 5011318

IUPAC5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(C2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc(OC)c1OC
InChIInChI=1S/C20H19ClN4O3/c1-26-17-8-13(9-18(27-2)19(17)28-3)16-10-15(12-4-6-14(21)7-5-12)24-20-22-11-23-25(16)20/h4-11,16H,1-3H3,(H,22,23,24)
InChIKeyQJVWJKZXESUFBZ-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.01
Rot. Bonds5

About 5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 5011318) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID5011318
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(C2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc(OC)c1OC
InChIInChI=1S/C20H19ClN4O3/c1-26-17-8-13(9-18(27-2)19(17)28-3)16-10-15(12-4-6-14(21)7-5-12)24-20-22-11-23-25(16)20/h4-11,16H,1-3H3,(H,22,23,24)
InChIKeyQJVWJKZXESUFBZ-UHFFFAOYSA-N
XLogP4.01
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 5011318) is 5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(C2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc(OC)c1OC.
What is the InChIKey of 5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QJVWJKZXESUFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-26-17-8-13(9-18(27-2)19(17)28-3)16-10-15(12-4-6-14(21)7-5-12)24-20-22-11-23-25(16)20/h4-11,16H,1-3H3,(H,22,23,24).
What are the key properties of 5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 398.85 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 5011318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).