5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C21H21ClN4O3 — CID 4157689

IUPAC5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2=CC(c3cccc(OC)c3OC)n3ncnc3N2)cc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-4-29-18-9-8-13(10-15(18)22)16-11-17(26-21(25-16)23-12-24-26)14-6-5-7-19(27-2)20(14)28-3/h5-12,17H,4H2,1-3H3,(H,23,24,25)
InChIKeyVDDOYKYFAVELLQ-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.40
Rot. Bonds6

About 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4157689) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4157689
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2=CC(c3cccc(OC)c3OC)n3ncnc3N2)cc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-4-29-18-9-8-13(10-15(18)22)16-11-17(26-21(25-16)23-12-24-26)14-6-5-7-19(27-2)20(14)28-3/h5-12,17H,4H2,1-3H3,(H,23,24,25)
InChIKeyVDDOYKYFAVELLQ-UHFFFAOYSA-N
XLogP4.40
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4157689) is 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(C2=CC(c3cccc(OC)c3OC)n3ncnc3N2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VDDOYKYFAVELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-4-29-18-9-8-13(10-15(18)22)16-11-17(26-21(25-16)23-12-24-26)14-6-5-7-19(27-2)20(14)28-3/h5-12,17H,4H2,1-3H3,(H,23,24,25).
What are the key properties of 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 412.88 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4157689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).