3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate

C14H13N4O2S- — CID 7431127

IUPAC3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
SMILESCc1cc(C)c2[nH]c3nc(SCCC(=O)[O-])nnc3c2c1
InChIInChI=1S/C14H14N4O2S/c1-7-5-8(2)11-9(6-7)12-13(15-11)16-14(18-17-12)21-4-3-10(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)(H,15,16,18)/p-1
InChIKeyBGLOROCVNRIKBA-UHFFFAOYSA-M
MW301.35 g/mol
LogP1.36
Rot. Bonds4

About 3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate

3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate (PubChem CID 7431127) has the molecular formula C14H13N4O2S- and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
PubChem CID7431127
Molecular FormulaC14H13N4O2S-
Molecular Weight301.35 g/mol
Exact Mass301.08
IUPAC Name3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
SMILESCc1cc(C)c2[nH]c3nc(SCCC(=O)[O-])nnc3c2c1
InChIInChI=1S/C14H14N4O2S/c1-7-5-8(2)11-9(6-7)12-13(15-11)16-14(18-17-12)21-4-3-10(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)(H,15,16,18)/p-1
InChIKeyBGLOROCVNRIKBA-UHFFFAOYSA-M
XLogP1.36
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The IUPAC name of 3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate (CID 7431127) is 3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for 3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The canonical SMILES for 3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate is Cc1cc(C)c2[nH]c3nc(SCCC(=O)[O-])nnc3c2c1.
What is the InChIKey of 3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The InChIKey is BGLOROCVNRIKBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N4O2S/c1-7-5-8(2)11-9(6-7)12-13(15-11)16-14(18-17-12)21-4-3-10(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)(H,15,16,18)/p-1.
What are the key properties of 3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate has a molecular weight of 301.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 7431127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).