(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate

C13H11N4O2S- — CID 8554903

IUPAC(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
SMILESC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)[O-]
InChIInChI=1S/C13H12N4O2S/c1-7(12(18)19)20-13-14-11-10(15-16-13)8-5-3-4-6-9(8)17(11)2/h3-7H,1-2H3,(H,18,19)/p-1/t7-/m0/s1
InChIKeyCUGNSFXZVBLFQX-ZETCQYMHSA-M
MW287.32 g/mol
LogP0.75
Rot. Bonds3

About (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate

(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate (PubChem CID 8554903) has the molecular formula C13H11N4O2S- and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
PubChem CID8554903
Molecular FormulaC13H11N4O2S-
Molecular Weight287.32 g/mol
Exact Mass287.06
IUPAC Name(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
SMILESC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)[O-]
InChIInChI=1S/C13H12N4O2S/c1-7(12(18)19)20-13-14-11-10(15-16-13)8-5-3-4-6-9(8)17(11)2/h3-7H,1-2H3,(H,18,19)/p-1/t7-/m0/s1
InChIKeyCUGNSFXZVBLFQX-ZETCQYMHSA-M
XLogP0.75
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 41168707
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide
CID 6411574
4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile
CID 5294525
N,N-diethyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 6414823
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 6415284
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7262756
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7257510
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 6415836
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7712338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The IUPAC name of (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate (CID 8554903) is (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The canonical SMILES for (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate is C[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The InChIKey is CUGNSFXZVBLFQX-ZETCQYMHSA-M. The full InChI is InChI=1S/C13H12N4O2S/c1-7(12(18)19)20-13-14-11-10(15-16-13)8-5-3-4-6-9(8)17(11)2/h3-7H,1-2H3,(H,18,19)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate has a molecular weight of 287.32 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 8554903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).