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

C17H21BrN4O3S — CID 135807926

IUPACpropan-2-yl 7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1ccc(Br)o1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C17H21BrN4O3S/c1-5-8-26-17-20-16-19-10(4)13(15(23)24-9(2)3)14(22(16)21-17)11-6-7-12(18)25-11/h6-7,9,14H,5,8H2,1-4H3,(H,19,20,21)
InChIKeyWVFVGXUNFOVFBH-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.38
Rot. Bonds6

About 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

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 (PubChem CID 135807926) has the molecular formula C17H21BrN4O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl 7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135807926
Molecular FormulaC17H21BrN4O3S
Molecular Weight441.35 g/mol
Exact Mass440.05
IUPAC Namepropan-2-yl 7-(5-bromofuran-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1ccc(Br)o1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C17H21BrN4O3S/c1-5-8-26-17-20-16-19-10(4)13(15(23)24-9(2)3)14(22(16)21-17)11-6-7-12(18)25-11/h6-7,9,14H,5,8H2,1-4H3,(H,19,20,21)
InChIKeyWVFVGXUNFOVFBH-UHFFFAOYSA-N
XLogP4.38
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135693784
propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806897
propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806905
propan-2-yl 7-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806114
propan-2-yl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807379
methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807908
propan-2-yl 5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807431
propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694238
propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694737
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
propan-2-yl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCSc1nc2n(n1)C(c1ccc(Br)o1)C(C(=O)OC(C)C)=C(C)N2.
What is the InChIKey of 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?
The InChIKey is WVFVGXUNFOVFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3S/c1-5-8-26-17-20-16-19-10(4)13(15(23)24-9(2)3)14(22(16)21-17)11-6-7-12(18)25-11/h6-7,9,14H,5,8H2,1-4H3,(H,19,20,21).
What are the key properties of 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?
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 has a molecular weight of 441.35 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135807926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).