N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

C18H13N5O3S — CID 6408884

IUPACN-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13N5O3S/c24-15(19-10-5-6-13-14(7-10)26-9-25-13)8-27-18-21-17-16(22-23-18)11-3-1-2-4-12(11)20-17/h1-7H,8-9H2,(H,19,24)(H,20,21,23)
InChIKeyZZKKYFOWHMQLNS-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.97
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (PubChem CID 6408884) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
PubChem CID6408884
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13N5O3S/c24-15(19-10-5-6-13-14(7-10)26-9-25-13)8-27-18-21-17-16(22-23-18)11-3-1-2-4-12(11)20-17/h1-7H,8-9H2,(H,19,24)(H,20,21,23)
InChIKeyZZKKYFOWHMQLNS-UHFFFAOYSA-N
XLogP2.97
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (CID 6408884) is N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The InChIKey is ZZKKYFOWHMQLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c24-15(19-10-5-6-13-14(7-10)26-9-25-13)8-27-18-21-17-16(22-23-18)11-3-1-2-4-12(11)20-17/h1-7H,8-9H2,(H,19,24)(H,20,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide has a molecular weight of 379.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is sourced from PubChem (CID 6408884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).