2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone

C19H16N4OS — CID 2894525

IUPAC2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone
SMILESCCn1c2ccccc2c2nnc(SCC(=O)c3ccccc3)nc21
InChIInChI=1S/C19H16N4OS/c1-2-23-15-11-7-6-10-14(15)17-18(23)20-19(22-21-17)25-12-16(24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyUTCSFZAWSRTXFH-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.97
Rot. Bonds5

About 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 2894525) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID2894525
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone
SMILESCCn1c2ccccc2c2nnc(SCC(=O)c3ccccc3)nc21
InChIInChI=1S/C19H16N4OS/c1-2-23-15-11-7-6-10-14(15)17-18(23)20-19(22-21-17)25-12-16(24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyUTCSFZAWSRTXFH-UHFFFAOYSA-N
XLogP3.97
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
CID 2988303
(9-Allyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetic acid
CID 3129877
5-Ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2987903
4-[2-[(8-Fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
CID 2990846
1-(4-Chloro-phenyl)-2-(9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-ethanone
CID 5714672
2-[[5-(1-Benzotriazolylmethyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(2-fluorophenyl)ethanone
CID 1165982
3-[3-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propyl]-1H-benzimidazol-2-one
CID 5310786
7-[5-Methyl-2-(methylthio)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455579
7-[2-(Dimethylamino)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455582
N,N-diethyl-2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 2985356
4-Methyl-benzoic acid N'-[2-(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetyl]-hydrazide
CID 5771261
5-Ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2857275

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone (CID 2894525) is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone is CCn1c2ccccc2c2nnc(SCC(=O)c3ccccc3)nc21.
What is the InChIKey of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is UTCSFZAWSRTXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-2-23-15-11-7-6-10-14(15)17-18(23)20-19(22-21-17)25-12-16(24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone?
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 348.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2894525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).