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

C19H16F3N11O — CID 147991206

IUPAC2-(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
SMILESNc1nc(NCCc2ccc(-c3nnn(CC(F)(F)F)n3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H16F3N11O/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/h1-6,9H,7-8,10H2,(H3,23,24,25,26,27,30)
InChIKeyIVCLZPOBAIUYBI-UHFFFAOYSA-N
MW471.41 g/mol
LogP2.23
Rot. Bonds7

About 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-(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 (PubChem CID 147991206) has the molecular formula C19H16F3N11O and a molecular weight of 471.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID147991206
Molecular FormulaC19H16F3N11O
Molecular Weight471.41 g/mol
Exact Mass471.15
IUPAC Name2-(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
SMILESNc1nc(NCCc2ccc(-c3nnn(CC(F)(F)F)n3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H16F3N11O/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/h1-6,9H,7-8,10H2,(H3,23,24,25,26,27,30)
InChIKeyIVCLZPOBAIUYBI-UHFFFAOYSA-N
XLogP2.23
TPSA150.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 147991206) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(NCCc2ccc(-c3nnn(CC(F)(F)F)n3)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 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?
The InChIKey is IVCLZPOBAIUYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N11O/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/h1-6,9H,7-8,10H2,(H3,23,24,25,26,27,30).
What are the key properties of 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-(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 has a molecular weight of 471.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147991206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).