(2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol

C16H20N5O2S+ — CID 6934862

IUPAC(2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol
SMILESO[C@@H](CSc1nnc2c(n1)[nH]c1ccccc12)C[NH+]1CCOCC1
InChIInChI=1S/C16H19N5O2S/c22-11(9-21-5-7-23-8-6-21)10-24-16-18-15-14(19-20-16)12-3-1-2-4-13(12)17-15/h1-4,11,22H,5-10H2,(H,17,18,20)/p+1/t11-/m1/s1
InChIKeyYFRZTWDZCAIZNU-LLVKDONJSA-O
MW346.44 g/mol
LogP-0.13
Rot. Bonds5

About (2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol

(2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol (PubChem CID 6934862) has the molecular formula C16H20N5O2S+ and a molecular weight of 346.44 g/mol. Its IUPAC name is (2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol
PubChem CID6934862
Molecular FormulaC16H20N5O2S+
Molecular Weight346.44 g/mol
Exact Mass346.13
IUPAC Name(2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol
SMILESO[C@@H](CSc1nnc2c(n1)[nH]c1ccccc12)C[NH+]1CCOCC1
InChIInChI=1S/C16H19N5O2S/c22-11(9-21-5-7-23-8-6-21)10-24-16-18-15-14(19-20-16)12-3-1-2-4-13(12)17-15/h1-4,11,22H,5-10H2,(H,17,18,20)/p+1/t11-/m1/s1
InChIKeyYFRZTWDZCAIZNU-LLVKDONJSA-O
XLogP-0.13
TPSA88.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol?
The IUPAC name of (2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol (CID 6934862) is (2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol.
What is the SMILES notation for (2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol?
The canonical SMILES for (2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol is O[C@@H](CSc1nnc2c(n1)[nH]c1ccccc12)C[NH+]1CCOCC1.
What is the InChIKey of (2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol?
The InChIKey is YFRZTWDZCAIZNU-LLVKDONJSA-O. The full InChI is InChI=1S/C16H19N5O2S/c22-11(9-21-5-7-23-8-6-21)10-24-16-18-15-14(19-20-16)12-3-1-2-4-13(12)17-15/h1-4,11,22H,5-10H2,(H,17,18,20)/p+1/t11-/m1/s1.
What are the key properties of (2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol?
(2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol has a molecular weight of 346.44 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-morpholin-4-ium-4-yl-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 6934862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).