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

C20H19ClN4O2 — CID 136852419

IUPAC(7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc1OC
InChIInChI=1S/C20H19ClN4O2/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/h4-12,17H,3H2,1-2H3,(H,22,23,24)/t17-/m1/s1
InChIKeyHXDBAHCIVUETPC-QGZVFWFLSA-N
MW382.85 g/mol
LogP4.39
Rot. Bonds5

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

(7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136852419) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is (7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136852419
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name(7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc1OC
InChIInChI=1S/C20H19ClN4O2/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/h4-12,17H,3H2,1-2H3,(H,22,23,24)/t17-/m1/s1
InChIKeyHXDBAHCIVUETPC-QGZVFWFLSA-N
XLogP4.39
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136830723
(7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136852417
(7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852399
5-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2921198
(7S)-7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708814
2-ethoxy-4-[(7R)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
CID 136678633
(7S)-5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 1088421
7-[3-(4-chlorophenoxy)phenyl]-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3990525
7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135656908
7-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2949564
(7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135603089
(7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136715254

Frequently Asked Questions

What is the IUPAC name of (7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136852419) is (7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc1OC.
What is the InChIKey of (7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HXDBAHCIVUETPC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19ClN4O2/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/h4-12,17H,3H2,1-2H3,(H,22,23,24)/t17-/m1/s1.
What are the key properties of (7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 382.85 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136852419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).