1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C15H17BrN4O2S — CID 135807924

IUPAC1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCCSc1nc2n(n1)C(c1ccc(Br)o1)C(C(C)=O)=C(C)N2
InChIInChI=1S/C15H17BrN4O2S/c1-4-7-23-15-18-14-17-8(2)12(9(3)21)13(20(14)19-15)10-5-6-11(16)22-10/h5-6,13H,4,7H2,1-3H3,(H,17,18,19)
InChIKeyIEGNWBDKNCIQIH-UHFFFAOYSA-N
MW397.30 g/mol
LogP4.01
Rot. Bonds5

About 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135807924) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID135807924
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCCSc1nc2n(n1)C(c1ccc(Br)o1)C(C(C)=O)=C(C)N2
InChIInChI=1S/C15H17BrN4O2S/c1-4-7-23-15-18-14-17-8(2)12(9(3)21)13(20(14)19-15)10-5-6-11(16)22-10/h5-6,13H,4,7H2,1-3H3,(H,17,18,19)
InChIKeyIEGNWBDKNCIQIH-UHFFFAOYSA-N
XLogP4.01
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Related Compounds

propan-2-yl 7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807926
1-[5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135807099
methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807908
2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793505
benzyl 7-(5-bromofuran-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135793408
7-(3-bromophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135813507
9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693933
1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135807532
7-(5-bromofuran-2-yl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663774
1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135806230
1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135807389
7-(3-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135579730

Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135807924) is 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCSc1nc2n(n1)C(c1ccc(Br)o1)C(C(C)=O)=C(C)N2.
What is the InChIKey of 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is IEGNWBDKNCIQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-4-7-23-15-18-14-17-8(2)12(9(3)21)13(20(14)19-15)10-5-6-11(16)22-10/h5-6,13H,4,7H2,1-3H3,(H,17,18,19).
What are the key properties of 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 397.30 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135807924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).