(7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H20N4 — CID 136852499

IUPAC(7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=C[C@@H](c3ccccc3C)n3ncnc3N2)cc1C
InChIInChI=1S/C20H20N4/c1-13-8-9-16(10-15(13)3)18-11-19(17-7-5-4-6-14(17)2)24-20(23-18)21-12-22-24/h4-12,19H,1-3H3,(H,21,22,23)/t19-/m0/s1
InChIKeySVFDEFFEAWDFON-IBGZPJMESA-N
MW316.41 g/mol
LogP4.26
Rot. Bonds2

About (7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136852499) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is (7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136852499
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name(7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2=C[C@@H](c3ccccc3C)n3ncnc3N2)cc1C
InChIInChI=1S/C20H20N4/c1-13-8-9-16(10-15(13)3)18-11-19(17-7-5-4-6-14(17)2)24-20(23-18)21-12-22-24/h4-12,19H,1-3H3,(H,21,22,23)/t19-/m0/s1
InChIKeySVFDEFFEAWDFON-IBGZPJMESA-N
XLogP4.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852472
7-(2,5-dimethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135781262
(7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931136
(7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931135
(7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736430
7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2950829
7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
(7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904917
(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736441
2-[(7R)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
CID 136829120
(7S)-7-(2-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135617920
(7R)-7-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852361

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136852499) is (7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C2=C[C@@H](c3ccccc3C)n3ncnc3N2)cc1C.
What is the InChIKey of (7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SVFDEFFEAWDFON-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20N4/c1-13-8-9-16(10-15(13)3)18-11-19(17-7-5-4-6-14(17)2)24-20(23-18)21-12-22-24/h4-12,19H,1-3H3,(H,21,22,23)/t19-/m0/s1.
What are the key properties of (7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 316.41 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136852499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).