[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium

C28H26N7S+ — CID 143458870

IUPAC[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium
SMILESC[SH+]NCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1
InChIInChI=1S/C28H25N7S/c1-36-32-15-20-8-5-9-22(12-20)26-14-24(27-28(29)30-18-31-35(26)27)21-10-11-23-17-34(33-25(23)13-21)16-19-6-3-2-4-7-19/h2-14,17-18,32H,15-16H2,1H3,(H2,29,30,31)/p+1
InChIKeyIILAZTLJWKTVSZ-UHFFFAOYSA-O
MW492.63 g/mol
LogP4.49
Rot. Bonds7

About [[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium

[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium (PubChem CID 143458870) has the molecular formula C28H26N7S+ and a molecular weight of 492.63 g/mol. Its IUPAC name is [[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium.

Molecular Properties

Compound Name[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium
PubChem CID143458870
Molecular FormulaC28H26N7S+
Molecular Weight492.63 g/mol
Exact Mass492.20
IUPAC Name[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium
SMILESC[SH+]NCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1
InChIInChI=1S/C28H25N7S/c1-36-32-15-20-8-5-9-22(12-20)26-14-24(27-28(29)30-18-31-35(26)27)21-10-11-23-17-34(33-25(23)13-21)16-19-6-3-2-4-7-19/h2-14,17-18,32H,15-16H2,1H3,(H2,29,30,31)/p+1
InChIKeyIILAZTLJWKTVSZ-UHFFFAOYSA-O
XLogP4.49
TPSA86.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium?
The IUPAC name of [[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium (CID 143458870) is [[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium.
What is the SMILES notation for [[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium?
The canonical SMILES for [[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium is C[SH+]NCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1.
What is the InChIKey of [[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium?
The InChIKey is IILAZTLJWKTVSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N7S/c1-36-32-15-20-8-5-9-22(12-20)26-14-24(27-28(29)30-18-31-35(26)27)21-10-11-23-17-34(33-25(23)13-21)16-19-6-3-2-4-7-19/h2-14,17-18,32H,15-16H2,1H3,(H2,29,30,31)/p+1.
What are the key properties of [[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium?
[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium has a molecular weight of 492.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium is sourced from PubChem (CID 143458870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).