3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide

C14H20N4O3S2 — CID 56507226

IUPAC3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide
SMILESCOc1ccccc1-n1cnnc1SCCCS(=O)(=O)N(C)C
InChIInChI=1S/C14H20N4O3S2/c1-17(2)23(19,20)10-6-9-22-14-16-15-11-18(14)12-7-4-5-8-13(12)21-3/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyFDAFTDXSAGWEQW-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.65
Rot. Bonds8

About 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide

3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 56507226) has the molecular formula C14H20N4O3S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID56507226
Molecular FormulaC14H20N4O3S2
Molecular Weight356.47 g/mol
Exact Mass356.10
IUPAC Name3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide
SMILESCOc1ccccc1-n1cnnc1SCCCS(=O)(=O)N(C)C
InChIInChI=1S/C14H20N4O3S2/c1-17(2)23(19,20)10-6-9-22-14-16-15-11-18(14)12-7-4-5-8-13(12)21-3/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyFDAFTDXSAGWEQW-UHFFFAOYSA-N
XLogP1.65
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4814851
3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 7871725
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7871672
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 40623222
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40646917
N-benzyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42303137
3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51223192
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 35989721
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
1-(5-ethylthiophen-2-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17457666
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole
CID 9321160
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 4814586

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide (CID 56507226) is 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide is COc1ccccc1-n1cnnc1SCCCS(=O)(=O)N(C)C.
What is the InChIKey of 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is FDAFTDXSAGWEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S2/c1-17(2)23(19,20)10-6-9-22-14-16-15-11-18(14)12-7-4-5-8-13(12)21-3/h4-5,7-8,11H,6,9-10H2,1-3H3.
What are the key properties of 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide?
3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 356.47 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 56507226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).