2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide

C19H26N4O3S — CID 51630298

IUPAC2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide
SMILESCCCN(C(=O)c1nn(-c2ccc(C)cc2C)nc1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O3S/c1-5-9-22(16-8-10-27(25,26)12-16)19(24)18-15(4)20-23(21-18)17-7-6-13(2)11-14(17)3/h6-7,11,16H,5,8-10,12H2,1-4H3/t16-/m0/s1
InChIKeyGXPKCSRTIWGQDI-INIZCTEOSA-N
MW390.51 g/mol
LogP2.23
Rot. Bonds5

About 2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide

2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide (PubChem CID 51630298) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide
PubChem CID51630298
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide
SMILESCCCN(C(=O)c1nn(-c2ccc(C)cc2C)nc1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O3S/c1-5-9-22(16-8-10-27(25,26)12-16)19(24)18-15(4)20-23(21-18)17-7-6-13(2)11-14(17)3/h6-7,11,16H,5,8-10,12H2,1-4H3/t16-/m0/s1
InChIKeyGXPKCSRTIWGQDI-INIZCTEOSA-N
XLogP2.23
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 24580295
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N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55602261
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,4,6-trimethylbenzamide
CID 110761487
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylquinoxaline-2-carboxamide
CID 110853820
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 112830628
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
CID 52892977

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide (CID 51630298) is 2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide is CCCN(C(=O)c1nn(-c2ccc(C)cc2C)nc1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide?
The InChIKey is GXPKCSRTIWGQDI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-5-9-22(16-8-10-27(25,26)12-16)19(24)18-15(4)20-23(21-18)17-7-6-13(2)11-14(17)3/h6-7,11,16H,5,8-10,12H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide?
2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-propyltriazole-4-carboxamide is sourced from PubChem (CID 51630298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).