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

C19H18BrN5O2S — CID 3933731

IUPACN-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESCc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1
InChIInChI=1S/C19H18BrN5O2S/c1-12-3-5-14(6-4-12)17-11-16(13-7-9-15(20)10-8-13)21-19-22-18(23-25(17)19)24-28(2,26)27/h3-11,17H,1-2H3,(H2,21,22,23,24)
InChIKeyYPQAEWBPCCEBFQ-UHFFFAOYSA-N
MW460.36 g/mol
LogP3.78
Rot. Bonds4

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

N-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (PubChem CID 3933731) has the molecular formula C19H18BrN5O2S and a molecular weight of 460.36 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
PubChem CID3933731
Molecular FormulaC19H18BrN5O2S
Molecular Weight460.36 g/mol
Exact Mass459.04
IUPAC NameN-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESCc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1
InChIInChI=1S/C19H18BrN5O2S/c1-12-3-5-14(6-4-12)17-11-16(13-7-9-15(20)10-8-13)21-19-22-18(23-25(17)19)24-28(2,26)27/h3-11,17H,1-2H3,(H2,21,22,23,24)
InChIKeyYPQAEWBPCCEBFQ-UHFFFAOYSA-N
XLogP3.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (CID 3933731) is N-[5-(4-bromophenyl)-7-(4-methylphenyl)-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-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is Cc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is YPQAEWBPCCEBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2S/c1-12-3-5-14(6-4-12)17-11-16(13-7-9-15(20)10-8-13)21-19-22-18(23-25(17)19)24-28(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-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
N-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 460.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 3933731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).