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

C19H14F3N5OS — CID 6411141

IUPAC2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2[nH]c3nc(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3c2c1
InChIInChI=1S/C19H14F3N5OS/c1-10-6-7-13-11(8-10)16-17(24-13)25-18(27-26-16)29-9-15(28)23-14-5-3-2-4-12(14)19(20,21)22/h2-8H,9H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyLABKXAUDOQKIAP-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.56
Rot. Bonds4

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

2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 6411141) has the molecular formula C19H14F3N5OS and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID6411141
Molecular FormulaC19H14F3N5OS
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC Name2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2[nH]c3nc(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3c2c1
InChIInChI=1S/C19H14F3N5OS/c1-10-6-7-13-11(8-10)16-17(24-13)25-18(27-26-16)29-9-15(28)23-14-5-3-2-4-12(14)19(20,21)22/h2-8H,9H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyLABKXAUDOQKIAP-UHFFFAOYSA-N
XLogP4.56
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 6411141) is 2-[(8-methyl-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-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc2[nH]c3nc(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3c2c1.
What is the InChIKey of 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LABKXAUDOQKIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5OS/c1-10-6-7-13-11(8-10)16-17(24-13)25-18(27-26-16)29-9-15(28)23-14-5-3-2-4-12(14)19(20,21)22/h2-8H,9H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 417.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 6411141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).