N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H22N4O3S2 — CID 4208832

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C17H22N4O3S2/c1-12-6-4-5-7-14(12)16-18-19-17(21(16)3)25-10-15(22)20(2)13-8-9-26(23,24)11-13/h4-7,13H,8-11H2,1-3H3
InChIKeyNAKTXZSQEQPGPL-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.53
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4208832) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4208832
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C17H22N4O3S2/c1-12-6-4-5-7-14(12)16-18-19-17(21(16)3)25-10-15(22)20(2)13-8-9-26(23,24)11-13/h4-7,13H,8-11H2,1-3H3
InChIKeyNAKTXZSQEQPGPL-UHFFFAOYSA-N
XLogP1.53
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
1-{4-Methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-propan-2-one
CID 1174612
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4788414
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5138410
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5198713
2-{5-[4-(Azepane-1-sulfonyl)-phenyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-1-pyrrolidin-1-yl-ethanone
CID 647318
N-Isopropyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644545
2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N,N-dipropylacetamide
CID 734979
N,N-Dimethyl-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1460636
2-[[5-[3-(Diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2082760
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2468435
2-(4-Butyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 3180953

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4208832) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1C.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NAKTXZSQEQPGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-12-6-4-5-7-14(12)16-18-19-17(21(16)3)25-10-15(22)20(2)13-8-9-26(23,24)11-13/h4-7,13H,8-11H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4208832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).