4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C41H46F6N16O6S — CID 159149311

IUPAC4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(NCCOCC(F)(F)F)cc1.Nc1nc(NCCc2ccc(NCCOCC(F)(F)F)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H21F3N8O2.C12H17F3N2O.C9H8N6O3S/c21-20(22,23)12-32-11-9-25-14-5-3-13(4-6-14)7-8-26-18-28-17(24)31-19(29-18)27-16(30-31)15-2-1-10-33-15;13-12(14,15)9-18-8-7-17-11-3-1-10(2-4-11)5-6-16;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,10,25H,7-9,11-12H2,(H3,24,26,27,28,29,30);1-4,17H,5-9,16H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyKJBQJBVQKYACRA-UHFFFAOYSA-N
MW1004.98 g/mol
LogP4.95
Rot. Bonds19

About 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 159149311) has the molecular formula C41H46F6N16O6S and a molecular weight of 1004.98 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID159149311
Molecular FormulaC41H46F6N16O6S
Molecular Weight1004.98 g/mol
Exact Mass1004.34
IUPAC Name4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(NCCOCC(F)(F)F)cc1.Nc1nc(NCCc2ccc(NCCOCC(F)(F)F)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H21F3N8O2.C12H17F3N2O.C9H8N6O3S/c21-20(22,23)12-32-11-9-25-14-5-3-13(4-6-14)7-8-26-18-28-17(24)31-19(29-18)27-16(30-31)15-2-1-10-33-15;13-12(14,15)9-18-8-7-17-11-3-1-10(2-4-11)5-6-16;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,10,25H,7-9,11-12H2,(H3,24,26,27,28,29,30);1-4,17H,5-9,16H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyKJBQJBVQKYACRA-UHFFFAOYSA-N
XLogP4.95
TPSA304.97 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.98
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 159149311) is 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(NCCOCC(F)(F)F)cc1.Nc1nc(NCCc2ccc(NCCOCC(F)(F)F)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is KJBQJBVQKYACRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O2.C12H17F3N2O.C9H8N6O3S/c21-20(22,23)12-32-11-9-25-14-5-3-13(4-6-14)7-8-26-18-28-17(24)31-19(29-18)27-16(30-31)15-2-1-10-33-15;13-12(14,15)9-18-8-7-17-11-3-1-10(2-4-11)5-6-16;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,10,25H,7-9,11-12H2,(H3,24,26,27,28,29,30);1-4,17H,5-9,16H2;2-4H,1H3,(H2,10,11,12,13,14).
What are the key properties of 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 1004.98 g/mol, XLogP of 4.95, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 159149311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).