N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H20N4O3S2 — CID 24571951

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1cnnc1SC(C)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N4O3S2/c1-4-6-17-9-14-15-13(17)21-10(2)12(18)16(3)11-5-7-22(19,20)8-11/h4,9-11H,1,5-8H2,2-3H3
InChIKeyRRUVCCHMCIZWMN-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.59
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 24571951) has the molecular formula C13H20N4O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID24571951
Molecular FormulaC13H20N4O3S2
Molecular Weight344.46 g/mol
Exact Mass344.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1cnnc1SC(C)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N4O3S2/c1-4-6-17-9-14-15-13(17)21-10(2)12(18)16(3)11-5-7-22(19,20)8-11/h4,9-11H,1,5-8H2,2-3H3
InChIKeyRRUVCCHMCIZWMN-UHFFFAOYSA-N
XLogP0.59
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9379508
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 46618748
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 37292231
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9378221
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8959651
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8889335
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8889951
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8539109
(2R)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 27963501
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8997532
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 46625995

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 24571951) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1cnnc1SC(C)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is RRUVCCHMCIZWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S2/c1-4-6-17-9-14-15-13(17)21-10(2)12(18)16(3)11-5-7-22(19,20)8-11/h4,9-11H,1,5-8H2,2-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 344.46 g/mol, XLogP of 0.59, 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-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 24571951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).