4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide

C20H16BrN5OS — CID 46320826

IUPAC4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
SMILESCc1nc2ncnn2c(Sc2ccccc2NC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C20H16BrN5OS/c1-12-13(2)24-20-22-11-23-26(20)19(12)28-17-6-4-3-5-16(17)25-18(27)14-7-9-15(21)10-8-14/h3-11H,1-2H3,(H,25,27)
InChIKeyMLLHPWMZCYHWJA-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.91
Rot. Bonds4

About 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide

4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide (PubChem CID 46320826) has the molecular formula C20H16BrN5OS and a molecular weight of 454.35 g/mol. Its IUPAC name is 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
PubChem CID46320826
Molecular FormulaC20H16BrN5OS
Molecular Weight454.35 g/mol
Exact Mass453.03
IUPAC Name4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
SMILESCc1nc2ncnn2c(Sc2ccccc2NC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C20H16BrN5OS/c1-12-13(2)24-20-22-11-23-26(20)19(12)28-17-6-4-3-5-16(17)25-18(27)14-7-9-15(21)10-8-14/h3-11H,1-2H3,(H,25,27)
InChIKeyMLLHPWMZCYHWJA-UHFFFAOYSA-N
XLogP4.91
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide with MolForge

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Related Compounds

N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]thiophene-2-carboxamide
CID 46320810
N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-ethoxybenzamide
CID 46320815
4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46320785
2-ethoxy-N-[2-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46320887
N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide
CID 50778543
N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 50778493
4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46380048
4-bromo-N-[2-(1-bromoethyl)phenyl]benzamide
CID 114315538
4-bromo-N-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 80709266
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide
CID 46334436
N-(2-methylsulfanylphenyl)pyridine-4-carboxamide
CID 1244343
4-bromo-N-[2-(dimethylamino)phenyl]benzamide
CID 30875552

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide (CID 46320826) is 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide is Cc1nc2ncnn2c(Sc2ccccc2NC(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
The InChIKey is MLLHPWMZCYHWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5OS/c1-12-13(2)24-20-22-11-23-26(20)19(12)28-17-6-4-3-5-16(17)25-18(27)14-7-9-15(21)10-8-14/h3-11H,1-2H3,(H,25,27).
What are the key properties of 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?
4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide has a molecular weight of 454.35 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide is sourced from PubChem (CID 46320826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).