3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C14H13BrN4OS — CID 135732188

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(SCc3ccc(Br)cc3)nnc2[nH]c1=O
InChIInChI=1S/C14H13BrN4OS/c1-8-9(2)19-13(16-12(8)20)17-18-14(19)21-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,16,17,20)
InChIKeyYVHJTPKXPDKGGD-UHFFFAOYSA-N
MW365.26 g/mol
LogP3.09
Rot. Bonds3

About 3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732188) has the molecular formula C14H13BrN4OS and a molecular weight of 365.26 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732188
Molecular FormulaC14H13BrN4OS
Molecular Weight365.26 g/mol
Exact Mass364.00
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(SCc3ccc(Br)cc3)nnc2[nH]c1=O
InChIInChI=1S/C14H13BrN4OS/c1-8-9(2)19-13(16-12(8)20)17-18-14(19)21-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,16,17,20)
InChIKeyYVHJTPKXPDKGGD-UHFFFAOYSA-N
XLogP3.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732188) is 3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1c(C)n2c(SCc3ccc(Br)cc3)nnc2[nH]c1=O.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is YVHJTPKXPDKGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4OS/c1-8-9(2)19-13(16-12(8)20)17-18-14(19)21-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,16,17,20).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 365.26 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).