N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C13H16N4O2S — CID 106302337

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCn1cnnc1CNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H16N4O2S/c1-2-17-9-15-16-13(17)7-14-11-8-20(18,19)12-6-4-3-5-10(11)12/h3-6,9,11,14H,2,7-8H2,1H3
InChIKeyKINWWIWXQMESNL-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.92
Rot. Bonds4

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 106302337) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID106302337
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCn1cnnc1CNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H16N4O2S/c1-2-17-9-15-16-13(17)7-14-11-8-20(18,19)12-6-4-3-5-10(11)12/h3-6,9,11,14H,2,7-8H2,1H3
InChIKeyKINWWIWXQMESNL-UHFFFAOYSA-N
XLogP0.92
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine with MolForge

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 103777655
N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 61348494
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 103913826
N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 115567312
N-(1H-imidazol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 64530030
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43590922
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylcyclopentan-1-amine
CID 115688865
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 80682562
N-[(1-methylcyclopentyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 63822577
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43522871
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)cyclobutan-1-amine
CID 104527000
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 94156371

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 106302337) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is CCn1cnnc1CNC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is KINWWIWXQMESNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-17-9-15-16-13(17)7-14-11-8-20(18,19)12-6-4-3-5-10(11)12/h3-6,9,11,14H,2,7-8H2,1H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 292.36 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 106302337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).