2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol

C20H18F3N5OS — CID 176685359

IUPAC2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol
SMILESCCc1ccc2[nH]c3nc(SCC(O)Nc4ccccc4C(F)(F)F)nnc3c2c1
InChIInChI=1S/C20H18F3N5OS/c1-2-11-7-8-14-12(9-11)17-18(25-14)26-19(28-27-17)30-10-16(29)24-15-6-4-3-5-13(15)20(21,22)23/h3-9,16,24,29H,2,10H2,1H3,(H,25,26,28)
InChIKeyMOFJMIMDHUGXCP-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.61
Rot. Bonds6

About 2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol

2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol (PubChem CID 176685359) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol
PubChem CID176685359
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol
SMILESCCc1ccc2[nH]c3nc(SCC(O)Nc4ccccc4C(F)(F)F)nnc3c2c1
InChIInChI=1S/C20H18F3N5OS/c1-2-11-7-8-14-12(9-11)17-18(25-14)26-19(28-27-17)30-10-16(29)24-15-6-4-3-5-13(15)20(21,22)23/h3-9,16,24,29H,2,10H2,1H3,(H,25,26,28)
InChIKeyMOFJMIMDHUGXCP-UHFFFAOYSA-N
XLogP4.61
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol?
The IUPAC name of 2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol (CID 176685359) is 2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol.
What is the SMILES notation for 2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol?
The canonical SMILES for 2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol is CCc1ccc2[nH]c3nc(SCC(O)Nc4ccccc4C(F)(F)F)nnc3c2c1.
What is the InChIKey of 2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol?
The InChIKey is MOFJMIMDHUGXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c1-2-11-7-8-14-12(9-11)17-18(25-14)26-19(28-27-17)30-10-16(29)24-15-6-4-3-5-13(15)20(21,22)23/h3-9,16,24,29H,2,10H2,1H3,(H,25,26,28).
What are the key properties of 2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol?
2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol has a molecular weight of 433.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)anilino]ethanol is sourced from PubChem (CID 176685359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).