N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide

C19H18BrN5O3S — CID 5252983

IUPACN-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1
InChIInChI=1S/C19H18BrN5O3S/c1-28-15-9-5-13(6-10-15)17-11-16(12-3-7-14(20)8-4-12)21-19-22-18(23-25(17)19)24-29(2,26)27/h3-11,17H,1-2H3,(H2,21,22,23,24)
InChIKeyYKIYJOQENHQQLE-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.48
Rot. Bonds5

About N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide

N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (PubChem CID 5252983) has the molecular formula C19H18BrN5O3S and a molecular weight of 476.36 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
PubChem CID5252983
Molecular FormulaC19H18BrN5O3S
Molecular Weight476.36 g/mol
Exact Mass475.03
IUPAC NameN-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1
InChIInChI=1S/C19H18BrN5O3S/c1-28-15-9-5-13(6-10-15)17-11-16(12-3-7-14(20)8-4-12)21-19-22-18(23-25(17)19)24-29(2,26)27/h3-11,17H,1-2H3,(H2,21,22,23,24)
InChIKeyYKIYJOQENHQQLE-UHFFFAOYSA-N
XLogP3.48
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4-Methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662095
5-(4-Bromophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 662729
1-[5-(4-Bromophenyl)-7-(4-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 663166
7-(4-Methoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2999581
N-[7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 4358496
7-(4-Methoxyphenyl)-5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 404637
7-(4-Methoxyphenyl)-5-methyl-2-(methylthio)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3236995
N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
CID 3320812
N-[7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 3745344
N-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
CID 3448646
N,N'-bis(4-methoxybenzyl)-1-(methylsulfonyl)-1H-1,2,4-triazole-3,5-diamine
CID 1258480
5-(4-Bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 2947391

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (CID 5252983) is N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is YKIYJOQENHQQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3S/c1-28-15-9-5-13(6-10-15)17-11-16(12-3-7-14(20)8-4-12)21-19-22-18(23-25(17)19)24-29(2,26)27/h3-11,17H,1-2H3,(H2,21,22,23,24).
What are the key properties of N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 476.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 5252983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).