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

C18H22N4O3S2 — CID 46659646

IUPACN-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCn1c(SC(C(=O)NC2CC2)c2ccccc2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O3S2/c1-22-16(13-9-10-27(24,25)11-13)20-21-18(22)26-15(12-5-3-2-4-6-12)17(23)19-14-7-8-14/h2-6,13-15H,7-11H2,1H3,(H,19,23)
InChIKeyMBQNBFGUVAXLRC-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.83
Rot. Bonds6

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

N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 46659646) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID46659646
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC NameN-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCn1c(SC(C(=O)NC2CC2)c2ccccc2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O3S2/c1-22-16(13-9-10-27(24,25)11-13)20-21-18(22)26-15(12-5-3-2-4-6-12)17(23)19-14-7-8-14/h2-6,13-15H,7-11H2,1H3,(H,19,23)
InChIKeyMBQNBFGUVAXLRC-UHFFFAOYSA-N
XLogP1.83
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46672959
N-cyclopropyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-fluorophenyl)acetamide
CID 17443709
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46659881
N-(2,6-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46671199
(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27697174
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 46642266
N-(2-butan-2-ylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55426788
1-(4-benzylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46685754
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 46659929
(2R)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9390191
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389724
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389728

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 46659646) is N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is Cn1c(SC(C(=O)NC2CC2)c2ccccc2)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is MBQNBFGUVAXLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-22-16(13-9-10-27(24,25)11-13)20-21-18(22)26-15(12-5-3-2-4-6-12)17(23)19-14-7-8-14/h2-6,13-15H,7-11H2,1H3,(H,19,23).
What are the key properties of N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 406.53 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 46659646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).