2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C18H11ClF3N5OS — CID 43813293

IUPAC2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H11ClF3N5OS/c19-9-5-6-12-10(7-9)15-16(24-12)25-17(27-26-15)29-8-14(28)23-13-4-2-1-3-11(13)18(20,21)22/h1-7H,8H2,(H,23,28)(H,24,25,27)
InChIKeyMYTIHQGCORYAOD-UHFFFAOYSA-N
MW437.83 g/mol
LogP4.91
Rot. Bonds4

About 2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 43813293) has the molecular formula C18H11ClF3N5OS and a molecular weight of 437.83 g/mol. Its IUPAC name is 2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID43813293
Molecular FormulaC18H11ClF3N5OS
Molecular Weight437.83 g/mol
Exact Mass437.03
IUPAC Name2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H11ClF3N5OS/c19-9-5-6-12-10(7-9)15-16(24-12)25-17(27-26-15)29-8-14(28)23-13-4-2-1-3-11(13)18(20,21)22/h1-7H,8H2,(H,23,28)(H,24,25,27)
InChIKeyMYTIHQGCORYAOD-UHFFFAOYSA-N
XLogP4.91
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 6411141
N-(2-chlorophenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813210
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6410307
N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6403496
N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 44753343
N-(2-ethoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813205
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113212039
2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 6404400
N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6415404
N-(3-fluoro-4-methylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6413845
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6411063

Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 43813293) is 2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc2c(n1)[nH]c1ccc(Cl)cc12)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MYTIHQGCORYAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5OS/c19-9-5-6-12-10(7-9)15-16(24-12)25-17(27-26-15)29-8-14(28)23-13-4-2-1-3-11(13)18(20,21)22/h1-7H,8H2,(H,23,28)(H,24,25,27).
What are the key properties of 2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 437.83 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43813293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).