N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide

C20H20BrN5O2S — CID 136915841

IUPACN-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(C)cc1)C=C(c1ccc(Br)cc1)N2
InChIInChI=1S/C20H20BrN5O2S/c1-3-29(27,28)25-19-23-20-22-17(14-8-10-16(21)11-9-14)12-18(26(20)24-19)15-6-4-13(2)5-7-15/h4-12,18H,3H2,1-2H3,(H2,22,23,24,25)/t18-/m1/s1
InChIKeyFXVJABAWTNJLRB-GOSISDBHSA-N
MW474.38 g/mol
LogP4.17
Rot. Bonds5

About N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide

N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide (PubChem CID 136915841) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide
PubChem CID136915841
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC NameN-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(C)cc1)C=C(c1ccc(Br)cc1)N2
InChIInChI=1S/C20H20BrN5O2S/c1-3-29(27,28)25-19-23-20-22-17(14-8-10-16(21)11-9-14)12-18(26(20)24-19)15-6-4-13(2)5-7-15/h4-12,18H,3H2,1-2H3,(H2,22,23,24,25)/t18-/m1/s1
InChIKeyFXVJABAWTNJLRB-GOSISDBHSA-N
XLogP4.17
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
CID 3933731
N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 1307286
N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 135970556
N-[5,7-bis(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 135970512
N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 136745572
(7R)-7-(4-bromophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904880
N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 136721682
3-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 4677173
N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 136915736
N-[(7S)-5,7-bis(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide
CID 136721801
N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 3718223
N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
CID 135970527

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide?
The IUPAC name of N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide (CID 136915841) is N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide?
The canonical SMILES for N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(C)cc1)C=C(c1ccc(Br)cc1)N2.
What is the InChIKey of N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide?
The InChIKey is FXVJABAWTNJLRB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c1-3-29(27,28)25-19-23-20-22-17(14-8-10-16(21)11-9-14)12-18(26(20)24-19)15-6-4-13(2)5-7-15/h4-12,18H,3H2,1-2H3,(H2,22,23,24,25)/t18-/m1/s1.
What are the key properties of N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide?
N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide has a molecular weight of 474.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 136915841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).