N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

C21H17BrClN5O2 — CID 53048786

IUPACN-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCc1nc2nc(N(Cc3ccc(Br)cc3)C(=O)c3ccccc3Cl)[nH]n2c(=O)c1C
InChIInChI=1S/C21H17BrClN5O2/c1-12-13(2)24-20-25-21(26-28(20)18(12)29)27(11-14-7-9-15(22)10-8-14)19(30)16-5-3-4-6-17(16)23/h3-10H,11H2,1-2H3,(H,24,25,26)
InChIKeyHXOCVGIQUCVZJV-UHFFFAOYSA-N
MW486.76 g/mol
LogP4.30
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (PubChem CID 53048786) has the molecular formula C21H17BrClN5O2 and a molecular weight of 486.76 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
PubChem CID53048786
Molecular FormulaC21H17BrClN5O2
Molecular Weight486.76 g/mol
Exact Mass485.03
IUPAC NameN-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCc1nc2nc(N(Cc3ccc(Br)cc3)C(=O)c3ccccc3Cl)[nH]n2c(=O)c1C
InChIInChI=1S/C21H17BrClN5O2/c1-12-13(2)24-20-25-21(26-28(20)18(12)29)27(11-14-7-9-15(22)10-8-14)19(30)16-5-3-4-6-17(16)23/h3-10H,11H2,1-2H3,(H,24,25,26)
InChIKeyHXOCVGIQUCVZJV-UHFFFAOYSA-N
XLogP4.30
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.76
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (CID 53048786) is N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is Cc1nc2nc(N(Cc3ccc(Br)cc3)C(=O)c3ccccc3Cl)[nH]n2c(=O)c1C.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The InChIKey is HXOCVGIQUCVZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN5O2/c1-12-13(2)24-20-25-21(26-28(20)18(12)29)27(11-14-7-9-15(22)10-8-14)19(30)16-5-3-4-6-17(16)23/h3-10H,11H2,1-2H3,(H,24,25,26).
What are the key properties of N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide has a molecular weight of 486.76 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is sourced from PubChem (CID 53048786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).