ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate

C14H14N4O2S — CID 19204589

IUPACethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
SMILESCCOC(=O)C(C)Sc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C14H14N4O2S/c1-3-20-13(19)8(2)21-14-16-12-11(17-18-14)9-6-4-5-7-10(9)15-12/h4-8H,3H2,1-2H3,(H,15,16,18)
InChIKeyQTYSSUINSKBKRM-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.55
Rot. Bonds4

About ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate

ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate (PubChem CID 19204589) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
PubChem CID19204589
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Nameethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
SMILESCCOC(=O)C(C)Sc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C14H14N4O2S/c1-3-20-13(19)8(2)21-14-16-12-11(17-18-14)9-6-4-5-7-10(9)15-12/h4-8H,3H2,1-2H3,(H,15,16,18)
InChIKeyQTYSSUINSKBKRM-UHFFFAOYSA-N
XLogP2.55
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 8916421
N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 43816909
ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
CID 6401497
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23998335
ethyl 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17271537
N-(3,5-dimethoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23858747
N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 70963941
(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 51389170
2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide
CID 23942416
1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 118222002
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23858565
N-pyridin-2-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23914439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate?
The IUPAC name of ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate (CID 19204589) is ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate is CCOC(=O)C(C)Sc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate?
The InChIKey is QTYSSUINSKBKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-3-20-13(19)8(2)21-14-16-12-11(17-18-14)9-6-4-5-7-10(9)15-12/h4-8H,3H2,1-2H3,(H,15,16,18).
What are the key properties of ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate?
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate has a molecular weight of 302.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate is sourced from PubChem (CID 19204589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).