N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide

C18H18N6O3S — CID 119101235

IUPACN-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide
SMILESCN1c2ccccc2N(CCNC(=O)c2cnn(-c3ccccc3)n2)S1(=O)=O
InChIInChI=1S/C18H18N6O3S/c1-22-16-9-5-6-10-17(16)23(28(22,26)27)12-11-19-18(25)15-13-20-24(21-15)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,19,25)
InChIKeyXOQOQTDPUSDETC-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.20
Rot. Bonds5

About N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide

N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide (PubChem CID 119101235) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide
PubChem CID119101235
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC NameN-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide
SMILESCN1c2ccccc2N(CCNC(=O)c2cnn(-c3ccccc3)n2)S1(=O)=O
InChIInChI=1S/C18H18N6O3S/c1-22-16-9-5-6-10-17(16)23(28(22,26)27)12-11-19-18(25)15-13-20-24(21-15)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,19,25)
InChIKeyXOQOQTDPUSDETC-UHFFFAOYSA-N
XLogP1.20
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide
CID 63253686
N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-pyrazol-1-ylbenzamide
CID 121018531
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenyltriazole-4-carboxamide
CID 46474779
2-phenyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride
CID 119448479
N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 119101234
N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 121018520
N-(2-azidoethyl)-2-phenyltriazole-4-carboxamide
CID 61342677
methyl 4-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethylcarbamoyl]benzoate
CID 119101243
N-hex-5-ynyl-2-phenyltriazole-4-carboxamide
CID 103758153
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-phenyltriazole-4-carboxamide
CID 18165130
3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61007666

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide (CID 119101235) is N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide is CN1c2ccccc2N(CCNC(=O)c2cnn(-c3ccccc3)n2)S1(=O)=O.
What is the InChIKey of N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is XOQOQTDPUSDETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-22-16-9-5-6-10-17(16)23(28(22,26)27)12-11-19-18(25)15-13-20-24(21-15)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,19,25).
What are the key properties of N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide?
N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 398.45 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 119101235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).