methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H18F2N4O3S — CID 135773752

IUPACmethyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2OC(F)F)n2nc(SC)nc2N1
InChIInChI=1S/C17H18F2N4O3S/c1-4-10-12(14(24)25-2)13(23-16(20-10)21-17(22-23)27-3)9-7-5-6-8-11(9)26-15(18)19/h5-8,13,15H,4H2,1-3H3,(H,20,21,22)
InChIKeyDLQQCOUCFKELOS-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.45
Rot. Bonds6

About methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135773752) has the molecular formula C17H18F2N4O3S and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135773752
Molecular FormulaC17H18F2N4O3S
Molecular Weight396.42 g/mol
Exact Mass396.11
IUPAC Namemethyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2OC(F)F)n2nc(SC)nc2N1
InChIInChI=1S/C17H18F2N4O3S/c1-4-10-12(14(24)25-2)13(23-16(20-10)21-17(22-23)27-3)9-7-5-6-8-11(9)26-15(18)19/h5-8,13,15H,4H2,1-3H3,(H,20,21,22)
InChIKeyDLQQCOUCFKELOS-UHFFFAOYSA-N
XLogP3.45
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 7-(2,3-dichlorophenyl)-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773748
methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136783716
methyl 5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773755
(7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878254
methyl 5-ethyl-7-(1-ethylpyrazol-4-yl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135636190
methyl 7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695593
methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695598
ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761695
ethyl (7S)-5-(chloromethyl)-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139074026
ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930747
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
[4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide
CID 10146930

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135773752) is methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2ccccc2OC(F)F)n2nc(SC)nc2N1.
What is the InChIKey of methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is DLQQCOUCFKELOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S/c1-4-10-12(14(24)25-2)13(23-16(20-10)21-17(22-23)27-3)9-7-5-6-8-11(9)26-15(18)19/h5-8,13,15H,4H2,1-3H3,(H,20,21,22).
What are the key properties of methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(difluoromethoxy)phenyl]-5-ethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135773752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).