(5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H22N4 — CID 136664139

IUPAC(5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ccc([C@@H]2C[C@H](c3ccccc3C)n3ncnc3N2)cc1
InChIInChI=1S/C20H22N4/c1-3-15-8-10-16(11-9-15)18-12-19(17-7-5-4-6-14(17)2)24-20(23-18)21-13-22-24/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)/t18-,19+/m0/s1
InChIKeyMJXWIVCOGXBIOV-RBUKOAKNSA-N
MW318.42 g/mol
LogP4.30
Rot. Bonds3

About (5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136664139) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is (5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136664139
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name(5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ccc([C@@H]2C[C@H](c3ccccc3C)n3ncnc3N2)cc1
InChIInChI=1S/C20H22N4/c1-3-15-8-10-16(11-9-15)18-12-19(17-7-5-4-6-14(17)2)24-20(23-18)21-13-22-24/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)/t18-,19+/m0/s1
InChIKeyMJXWIVCOGXBIOV-RBUKOAKNSA-N
XLogP4.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2948689
(5R,7R)-5-(4-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758640
(5S,7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136668188
5-(4-ethylphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135685994
(5S,7R)-5-(2-chlorophenyl)-7-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 975749
7-(2-fluorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5012186
(5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931887
(5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758669
7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2968590
(5R,7R)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085788
(5S,7S)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085787
(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938320

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136664139) is (5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1ccc([C@@H]2C[C@H](c3ccccc3C)n3ncnc3N2)cc1.
What is the InChIKey of (5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MJXWIVCOGXBIOV-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22N4/c1-3-15-8-10-16(11-9-15)18-12-19(17-7-5-4-6-14(17)2)24-20(23-18)21-13-22-24/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)/t18-,19+/m0/s1.
What are the key properties of (5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 318.42 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-ethylphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136664139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).