3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide

C19H19N7O2S — CID 140831773

IUPAC3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
SMILES[C-]#[N+]C12CCC(NS(=O)(=O)c3ccc(C)c(-c4cnc5c(N)ncnn45)c3)(C1)C2
InChIInChI=1S/C19H19N7O2S/c1-12-3-4-13(29(27,28)25-19-6-5-18(9-19,10-19)21-2)7-14(12)15-8-22-17-16(20)23-11-24-26(15)17/h3-4,7-8,11,25H,5-6,9-10H2,1H3,(H2,20,23,24)
InChIKeyIPRYXRRDRZWHQV-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.94
Rot. Bonds4

About 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide

3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide (PubChem CID 140831773) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
PubChem CID140831773
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
SMILES[C-]#[N+]C12CCC(NS(=O)(=O)c3ccc(C)c(-c4cnc5c(N)ncnn45)c3)(C1)C2
InChIInChI=1S/C19H19N7O2S/c1-12-3-4-13(29(27,28)25-19-6-5-18(9-19,10-19)21-2)7-14(12)15-8-22-17-16(20)23-11-24-26(15)17/h3-4,7-8,11,25H,5-6,9-10H2,1H3,(H2,20,23,24)
InChIKeyIPRYXRRDRZWHQV-UHFFFAOYSA-N
XLogP1.94
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide (CID 140831773) is 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide is [C-]#[N+]C12CCC(NS(=O)(=O)c3ccc(C)c(-c4cnc5c(N)ncnn45)c3)(C1)C2.
What is the InChIKey of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
The InChIKey is IPRYXRRDRZWHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-12-3-4-13(29(27,28)25-19-6-5-18(9-19,10-19)21-2)7-14(12)15-8-22-17-16(20)23-11-24-26(15)17/h3-4,7-8,11,25H,5-6,9-10H2,1H3,(H2,20,23,24).
What are the key properties of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide?
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide has a molecular weight of 409.48 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 140831773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).