1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

C18H13ClN4OS — CID 6403456

IUPAC1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESCn1c2ccccc2c2nnc(SCC(=O)c3ccc(Cl)cc3)nc21
InChIInChI=1S/C18H13ClN4OS/c1-23-14-5-3-2-4-13(14)16-17(23)20-18(22-21-16)25-10-15(24)11-6-8-12(19)9-7-11/h2-9H,10H2,1H3
InChIKeyBSXOMXZEQWAYJE-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.14
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (PubChem CID 6403456) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
PubChem CID6403456
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Name1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESCn1c2ccccc2c2nnc(SCC(=O)c3ccc(Cl)cc3)nc21
InChIInChI=1S/C18H13ClN4OS/c1-23-14-5-3-2-4-13(14)16-17(23)20-18(22-21-16)25-10-15(24)11-6-8-12(19)9-7-11/h2-9H,10H2,1H3
InChIKeyBSXOMXZEQWAYJE-UHFFFAOYSA-N
XLogP4.14
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Chloro-phenyl)-2-(9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-ethanone
CID 5714672
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CID 4291016
[3-[(2-Nitrophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-phenylmethanone
CID 71539582
2-[(5-Benzoyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 71539749
1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 5390521
2-{[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 2876179
2-[(5-Ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-phenylethanone
CID 2894525
N-(3-acetylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6407753
(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 166631425
1-(4-fluorophenyl)-4-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butan-1-one
CID 5294512
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-1-(3-flourophenyl)-ethanone (5)
CID 8667020
2-(5-Benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-ylsulfanyl)-1-p-tolyl-ethanone
CID 1430976

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (CID 6403456) is 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is Cn1c2ccccc2c2nnc(SCC(=O)c3ccc(Cl)cc3)nc21.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The InChIKey is BSXOMXZEQWAYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c1-23-14-5-3-2-4-13(14)16-17(23)20-18(22-21-16)25-10-15(24)11-6-8-12(19)9-7-11/h2-9H,10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone has a molecular weight of 368.85 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 6403456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).