3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine

C19H18N6OS3 — CID 10575203

IUPAC3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine
SMILESNC1=C(Sc2nnc3c4ccccc4nnn23)C2(SCCS2)C2=C(CCCC2)O1
InChIInChI=1S/C19H18N6OS3/c20-16-15(19(27-9-10-28-19)12-6-2-4-8-14(12)26-16)29-18-23-22-17-11-5-1-3-7-13(11)21-24-25(17)18/h1,3,5,7H,2,4,6,8-10,20H2
InChIKeyPRRPBEBVWCLXPV-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.93
Rot. Bonds2

About 3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine

3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine (PubChem CID 10575203) has the molecular formula C19H18N6OS3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine.

Molecular Properties

Compound Name3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine
PubChem CID10575203
Molecular FormulaC19H18N6OS3
Molecular Weight442.60 g/mol
Exact Mass442.07
IUPAC Name3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine
SMILESNC1=C(Sc2nnc3c4ccccc4nnn23)C2(SCCS2)C2=C(CCCC2)O1
InChIInChI=1S/C19H18N6OS3/c20-16-15(19(27-9-10-28-19)12-6-2-4-8-14(12)26-16)29-18-23-22-17-11-5-1-3-7-13(11)21-24-25(17)18/h1,3,5,7H,2,4,6,8-10,20H2
InChIKeyPRRPBEBVWCLXPV-UHFFFAOYSA-N
XLogP3.93
TPSA91.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine?
The IUPAC name of 3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine (CID 10575203) is 3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine.
What is the SMILES notation for 3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine?
The canonical SMILES for 3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine is NC1=C(Sc2nnc3c4ccccc4nnn23)C2(SCCS2)C2=C(CCCC2)O1.
What is the InChIKey of 3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine?
The InChIKey is PRRPBEBVWCLXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS3/c20-16-15(19(27-9-10-28-19)12-6-2-4-8-14(12)26-16)29-18-23-22-17-11-5-1-3-7-13(11)21-24-25(17)18/h1,3,5,7H,2,4,6,8-10,20H2.
What are the key properties of 3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine?
3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine has a molecular weight of 442.60 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine is sourced from PubChem (CID 10575203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).