deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde

C43H57F3N8O8S2 — CID 158473589

IUPACdeuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde
SMILESC.CC1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.CC1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.CS(=O)(=O)OS(C)(=O)=O.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/2C18H20N4O.C2HF3O.C2H6O5S2.C2H6.CH4/c2*1-13-4-6-14(7-5-13)16-11-19-17(22-12-20-21-18(16)22)9-8-15-3-2-10-23-15;3-2(4,5)1-6;1-8(3,4)7-9(2,5)6;1-2;/h2*2-3,6,10-13H,4-5,7-9H2,1H3;1H;1-2H3;1-2H3;1H4/i;;;;1D;
InChIKeyHGQQUYDDLSCSSY-YGJXFZMTSA-N
MW936.11 g/mol
LogP8.74
Rot. Bonds10

About deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde

deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde (PubChem CID 158473589) has the molecular formula C43H57F3N8O8S2 and a molecular weight of 936.11 g/mol. Its IUPAC name is deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Namedeuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde
PubChem CID158473589
Molecular FormulaC43H57F3N8O8S2
Molecular Weight936.11 g/mol
Exact Mass935.38
IUPAC Namedeuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde
SMILESC.CC1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.CC1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.CS(=O)(=O)OS(C)(=O)=O.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/2C18H20N4O.C2HF3O.C2H6O5S2.C2H6.CH4/c2*1-13-4-6-14(7-5-13)16-11-19-17(22-12-20-21-18(16)22)9-8-15-3-2-10-23-15;3-2(4,5)1-6;1-8(3,4)7-9(2,5)6;1-2;/h2*2-3,6,10-13H,4-5,7-9H2,1H3;1H;1-2H3;1-2H3;1H4/i;;;;1D;
InChIKeyHGQQUYDDLSCSSY-YGJXFZMTSA-N
XLogP8.74
TPSA207.02 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.11
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

Deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-amine;2,2,2-trifluoroacetaldehyde
CID 157083211
benzoyl benzoate;deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;N-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide;methane;2,2,2-trifluoroacetaldehyde
CID 157758565
benzoyl isothiocyanate;8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;N-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carbothioyl]benzamide;methane;2,2,2-trifluoroacetaldehyde
CID 157877449
8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;ethanesulfonyl chloride;8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde
CID 158008851
Bis(8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde
CID 158083452
8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;2,2-difluoropropanoic acid;2,2,2-trifluoroacetaldehyde
CID 158643786
2,2-difluoro-1-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 158643787
N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde
CID 158979193
Bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetaldehyde
CID 158993157
8-(Cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[2-(furan-2-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;2,2,2-trifluoroacetaldehyde
CID 159317993
8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;5-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentanoic acid;methane;oxane-2,6-dione;2,2,2-trifluoroacetaldehyde
CID 159335788
Acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde
CID 159482462

Frequently Asked Questions

What is the IUPAC name of deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde (CID 158473589) is deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde is C.CC1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.CC1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.CS(=O)(=O)OS(C)(=O)=O.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde?
The InChIKey is HGQQUYDDLSCSSY-YGJXFZMTSA-N. The full InChI is InChI=1S/2C18H20N4O.C2HF3O.C2H6O5S2.C2H6.CH4/c2*1-13-4-6-14(7-5-13)16-11-19-17(22-12-20-21-18(16)22)9-8-15-3-2-10-23-15;3-2(4,5)1-6;1-8(3,4)7-9(2,5)6;1-2;/h2*2-3,6,10-13H,4-5,7-9H2,1H3;1H;1-2H3;1-2H3;1H4/i;;;;1D;.
What are the key properties of deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde?
deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde has a molecular weight of 936.11 g/mol, XLogP of 8.74, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;bis(5-[2-(furan-2-yl)ethyl]-8-(4-methylcyclohexen-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidine);methane;methylsulfonyl methanesulfonate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158473589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).