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

C19H17ClN4O — CID 136852399

IUPAC(7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2=C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C19H17ClN4O/c1-2-25-16-9-5-13(6-10-16)17-11-18(14-3-7-15(20)8-4-14)24-19(23-17)21-12-22-24/h3-12,18H,2H2,1H3,(H,21,22,23)/t18-/m0/s1
InChIKeyVHDZAYMRKSAFHZ-SFHVURJKSA-N
MW352.83 g/mol
LogP4.39
Rot. Bonds4

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

(7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136852399) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136852399
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name(7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2=C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C19H17ClN4O/c1-2-25-16-9-5-13(6-10-16)17-11-18(14-3-7-15(20)8-4-14)24-19(23-17)21-12-22-24/h3-12,18H,2H2,1H3,(H,21,22,23)/t18-/m0/s1
InChIKeyVHDZAYMRKSAFHZ-SFHVURJKSA-N
XLogP4.39
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

(7R)-7-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136715276
(7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852419
7-(4-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135656908
(7S)-7-(4-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135603089
5-(4-methoxyphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3382403
7-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2949564
5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3820431
(7R)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494659
(7S)-5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1494660
(7R)-5,7-bis[4-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137052674
7-[3-(4-chlorophenoxy)phenyl]-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3990525
(7R)-5-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136830723

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136852399) is (7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(C2=C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2)cc1.
What is the InChIKey of (7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VHDZAYMRKSAFHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-2-25-16-9-5-13(6-10-16)17-11-18(14-3-7-15(20)8-4-14)24-19(23-17)21-12-22-24/h3-12,18H,2H2,1H3,(H,21,22,23)/t18-/m0/s1.
What are the key properties of (7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 352.83 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136852399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).