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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine

C39H36F6N22O4S — CID 162124274

IUPAC2-(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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(-c2nnn(CC(F)(F)F)n2)cc1.Nc1nc(NCCc2ccc(-c3nnn(CC(F)(F)F)n3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H16F3N11O.C11H12F3N5.C9H8N6O3S/c20-19(21,22)10-32-29-14(28-31-32)12-5-3-11(4-6-12)7-8-24-17-26-16(23)33-18(27-17)25-15(30-33)13-2-1-9-34-13;12-11(13,14)7-19-17-10(16-18-19)9-3-1-8(2-4-9)5-6-15;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,9H,7-8,10H2,(H3,23,24,25,26,27,30);1-4H,5-7,15H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyZHUXZXULWMWBIW-UHFFFAOYSA-N
MW1022.92 g/mol
LogP3.40
Rot. Bonds13

About 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine

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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine (PubChem CID 162124274) has the molecular formula C39H36F6N22O4S and a molecular weight of 1022.92 g/mol. Its IUPAC name is 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-(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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine
PubChem CID162124274
Molecular FormulaC39H36F6N22O4S
Molecular Weight1022.92 g/mol
Exact Mass1022.29
IUPAC Name2-(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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(-c2nnn(CC(F)(F)F)n2)cc1.Nc1nc(NCCc2ccc(-c3nnn(CC(F)(F)F)n3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H16F3N11O.C11H12F3N5.C9H8N6O3S/c20-19(21,22)10-32-29-14(28-31-32)12-5-3-11(4-6-12)7-8-24-17-26-16(23)33-18(27-17)25-15(30-33)13-2-1-9-34-13;12-11(13,14)7-19-17-10(16-18-19)9-3-1-8(2-4-9)5-6-15;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,9H,7-8,10H2,(H3,23,24,25,26,27,30);1-4H,5-7,15H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyZHUXZXULWMWBIW-UHFFFAOYSA-N
XLogP3.40
TPSA349.65 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.92
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine?
The IUPAC name of 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine (CID 162124274) is 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine.
What is the SMILES notation for 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine?
The canonical SMILES for 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine is CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(-c2nnn(CC(F)(F)F)n2)cc1.Nc1nc(NCCc2ccc(-c3nnn(CC(F)(F)F)n3)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine?
The InChIKey is ZHUXZXULWMWBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N11O.C11H12F3N5.C9H8N6O3S/c20-19(21,22)10-32-29-14(28-31-32)12-5-3-11(4-6-12)7-8-24-17-26-16(23)33-18(27-17)25-15(30-33)13-2-1-9-34-13;12-11(13,14)7-19-17-10(16-18-19)9-3-1-8(2-4-9)5-6-15;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,9H,7-8,10H2,(H3,23,24,25,26,27,30);1-4H,5-7,15H2;2-4H,1H3,(H2,10,11,12,13,14).
What are the key properties of 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine?
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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine has a molecular weight of 1022.92 g/mol, XLogP of 3.40, 13 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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-trifluoroethyl)tetrazol-5-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-[4-[2-(2,2,2-trifluoroethyl)tetrazol-5-yl]phenyl]ethanamine is sourced from PubChem (CID 162124274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).