(5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

C22H20N4S — CID 92715298

IUPAC(5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(CN2c3ncnn3[C@H](c3ccccc3)C[C@H]2c2cccs2)cc1
InChIInChI=1S/C22H20N4S/c1-3-8-17(9-4-1)15-25-20(21-12-7-13-27-21)14-19(18-10-5-2-6-11-18)26-22(25)23-16-24-26/h1-13,16,19-20H,14-15H2/t19-,20-/m0/s1
InChIKeyHGJGBVXPHWXIMG-PMACEKPBSA-N
MW372.50 g/mol
LogP5.08
Rot. Bonds4

About (5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 92715298) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is (5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID92715298
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name(5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(CN2c3ncnn3[C@H](c3ccccc3)C[C@H]2c2cccs2)cc1
InChIInChI=1S/C22H20N4S/c1-3-8-17(9-4-1)15-25-20(21-12-7-13-27-21)14-19(18-10-5-2-6-11-18)26-22(25)23-16-24-26/h1-13,16,19-20H,14-15H2/t19-,20-/m0/s1
InChIKeyHGJGBVXPHWXIMG-PMACEKPBSA-N
XLogP5.08
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 703449
1-benzyl-5-thiophen-2-yl-4,5-dihydroimidazol-2-amine
CID 79506524
(2R,4R)-3-benzyl-4-phenyl-2-thiophen-2-yl-1,3-oxazolidine
CID 11782223
(5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085796
N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
CID 3954289
1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7369308
1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 7370377
1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370387
1-[(5R,7S)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
CID 7370374
(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664117
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
1-[5-(4-chlorophenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one
CID 45136763

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (CID 92715298) is (5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is c1ccc(CN2c3ncnn3[C@H](c3ccccc3)C[C@H]2c2cccs2)cc1.
What is the InChIKey of (5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HGJGBVXPHWXIMG-PMACEKPBSA-N. The full InChI is InChI=1S/C22H20N4S/c1-3-8-17(9-4-1)15-25-20(21-12-7-13-27-21)14-19(18-10-5-2-6-11-18)26-22(25)23-16-24-26/h1-13,16,19-20H,14-15H2/t19-,20-/m0/s1.
What are the key properties of (5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 372.50 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-4-benzyl-7-phenyl-5-thiophen-2-yl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 92715298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).