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

C17H22N4O3S2 — CID 5158096

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccccc2)n1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O3S2/c1-3-21(14-9-10-26(23,24)12-14)15(22)11-25-17-19-18-16(20(17)2)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3
InChIKeyQCWCWHZGRXHEOF-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.61
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 5158096) 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-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID5158096
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccccc2)n1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O3S2/c1-3-21(14-9-10-26(23,24)12-14)15(22)11-25-17-19-18-16(20(17)2)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3
InChIKeyQCWCWHZGRXHEOF-UHFFFAOYSA-N
XLogP1.61
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.61
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
4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-
CID 3087994
N-Isopropyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644545
4-Methyl-3-methylsulfanyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole
CID 649221
2-{4-Ethyl-5-[4-(4-methyl-piperazine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-piperidin-1-yl-ethanone
CID 650593
3-Ethylsulfanyl-4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole
CID 654172
N-tert-Butyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 656035

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 5158096) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCN(C(=O)CSc1nnc(-c2ccccc2)n1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QCWCWHZGRXHEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-3-21(14-9-10-26(23,24)12-14)15(22)11-25-17-19-18-16(20(17)2)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 1.61, 6 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-ethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 5158096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).