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

C18H14N6O3S — CID 6415836

IUPAC2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C18H14N6O3S/c1-23-13-8-4-2-6-11(13)16-17(23)20-18(22-21-16)28-10-15(25)19-12-7-3-5-9-14(12)24(26)27/h2-9H,10H2,1H3,(H,19,25)
InChIKeyMOIVSCDWZVNCQA-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.16
Rot. Bonds5

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

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 6415836) has the molecular formula C18H14N6O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID6415836
Molecular FormulaC18H14N6O3S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C18H14N6O3S/c1-23-13-8-4-2-6-11(13)16-17(23)20-18(22-21-16)28-10-15(25)19-12-7-3-5-9-14(12)24(26)27/h2-9H,10H2,1H3,(H,19,25)
InChIKeyMOIVSCDWZVNCQA-UHFFFAOYSA-N
XLogP3.16
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813183
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 6415284
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5349352
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
N-(2-cyanophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5289750
4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-5-nitrobenzene-1,2-dicarbonitrile
CID 5294525
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
N-[(2-methoxyphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813184
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23917004

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (CID 6415836) is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is Cn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc21.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is MOIVSCDWZVNCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3S/c1-23-13-8-4-2-6-11(13)16-17(23)20-18(22-21-16)28-10-15(25)19-12-7-3-5-9-14(12)24(26)27/h2-9H,10H2,1H3,(H,19,25).
What are the key properties of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 394.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 6415836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).