2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

C16H21N5O2S2 — CID 990981

IUPAC2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nc(SCC(=O)N(C)C)n(-c2ccccc2)n1
InChIInChI=1S/C16H21N5O2S2/c1-19(2)13(22)10-24-15-17-16(25-11-14(23)20(3)4)21(18-15)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyBUTDMAGBNWSGCC-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.63
Rot. Bonds7

About 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 990981) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID990981
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Name2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nc(SCC(=O)N(C)C)n(-c2ccccc2)n1
InChIInChI=1S/C16H21N5O2S2/c1-19(2)13(22)10-24-15-17-16(25-11-14(23)20(3)4)21(18-15)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyBUTDMAGBNWSGCC-UHFFFAOYSA-N
XLogP1.63
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide with MolForge

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Related Compounds

N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2408253
1-[2-(1-Phenyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-2-one
CID 2555772
5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-yl N,N-dimethylcarbamate
CID 2743362
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-N-methylacetamide
CID 801188
5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-4-phenyl-4H-1,2,4-triazol-3-amine
CID 980303
N-cyclohexyl-N-methyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide
CID 2999647
7-[(1-Phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415936
2-[(4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethan-1-one
CID 16229067
Acetamide, 2-(5-amino-2-phenyl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-N-phenyl-
CID 715162
1-(4-Phenylpiperazin-1-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1292449
Acetic acid, [(1-phenyl-1H-tetrazol-5-yl)thio]-, methyl ester
CID 793874
2-(1-Phenyltetrazol-5-yl)sulfanylacetamide
CID 716331

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 990981) is 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1nc(SCC(=O)N(C)C)n(-c2ccccc2)n1.
What is the InChIKey of 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is BUTDMAGBNWSGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c1-19(2)13(22)10-24-15-17-16(25-11-14(23)20(3)4)21(18-15)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 379.51 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 990981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).