methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C13H14N4O3S — CID 135759563

IUPACmethyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1ccco1
InChIInChI=1S/C13H14N4O3S/c1-7-9(11(18)19-2)10(8-5-4-6-20-8)17-12(14-7)15-13(16-17)21-3/h4-6,10H,1-3H3,(H,14,15,16)/t10-/m0/s1
InChIKeyRJFNPQOQHDOING-JTQLQIEISA-N
MW306.35 g/mol
LogP2.05
Rot. Bonds3

About methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135759563) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135759563
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Namemethyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1ccco1
InChIInChI=1S/C13H14N4O3S/c1-7-9(11(18)19-2)10(8-5-4-6-20-8)17-12(14-7)15-13(16-17)21-3/h4-6,10H,1-3H3,(H,14,15,16)/t10-/m0/s1
InChIKeyRJFNPQOQHDOING-JTQLQIEISA-N
XLogP2.05
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2994533
methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807908
methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1254215
methyl (7R)-7-(3,4-dihydroxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136783678
2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694006
ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761695
methyl 7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695593
methyl (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842636
methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695598
(7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136880284
ethyl 7-(3-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572864
methyl 2-ethylsulfanyl-5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695628

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135759563) is methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SC)nn2[C@H]1c1ccco1.
What is the InChIKey of methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is RJFNPQOQHDOING-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-7-9(11(18)19-2)10(8-5-4-6-20-8)17-12(14-7)15-13(16-17)21-3/h4-6,10H,1-3H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 306.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-(furan-2-yl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135759563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).