N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C20H20N4O3S2 — CID 60560818

IUPACN-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESC=CCN(C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H20N4O3S2/c1-2-11-23(16-10-13-29(26,27)14-16)20(25)18-21-19(17-9-6-12-28-17)24(22-18)15-7-4-3-5-8-15/h2-9,12,16H,1,10-11,13-14H2
InChIKeyCCXUDMAXIYVGLS-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.81
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 60560818) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID60560818
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESC=CCN(C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H20N4O3S2/c1-2-11-23(16-10-13-29(26,27)14-16)20(25)18-21-19(17-9-6-12-28-17)24(22-18)15-7-4-3-5-8-15/h2-9,12,16H,1,10-11,13-14H2
InChIKeyCCXUDMAXIYVGLS-UHFFFAOYSA-N
XLogP2.81
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.81
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

N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
N,N-bis(2-cyanoethyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 47786385
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46450716
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
N-cyclopentyl-N-cyclopropyl-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 166198046
N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide
CID 51124307
N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-N-prop-2-enylindole-2-carboxamide
CID 94668550
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 120656744
N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enyl-1H-indole-2-carboxamide
CID 94820885
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 72852863

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 60560818) is N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is C=CCN(C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is CCXUDMAXIYVGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-2-11-23(16-10-13-29(26,27)14-16)20(25)18-21-19(17-9-6-12-28-17)24(22-18)15-7-4-3-5-8-15/h2-9,12,16H,1,10-11,13-14H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 2.81, 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)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 60560818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).