1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole

C16H19N3O4S — CID 95137669

IUPAC1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole
SMILESCCS(=O)(=O)[C@H](C)c1nc(C2CC2)nn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O4S/c1-3-24(20,21)10(2)16-17-15(11-4-5-11)18-19(16)12-6-7-13-14(8-12)23-9-22-13/h6-8,10-11H,3-5,9H2,1-2H3/t10-/m1/s1
InChIKeyJRXUHBVTKPSJCM-SNVBAGLBSA-N
MW349.41 g/mol
LogP2.37
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole

1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole (PubChem CID 95137669) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole
PubChem CID95137669
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole
SMILESCCS(=O)(=O)[C@H](C)c1nc(C2CC2)nn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O4S/c1-3-24(20,21)10(2)16-17-15(11-4-5-11)18-19(16)12-6-7-13-14(8-12)23-9-22-13/h6-8,10-11H,3-5,9H2,1-2H3/t10-/m1/s1
InChIKeyJRXUHBVTKPSJCM-SNVBAGLBSA-N
XLogP2.37
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-1-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
CID 50952980
N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 50969979
(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine
CID 95125634
(2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine
CID 95130911
3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 72855139
4-[(1S)-1-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine
CID 95126549
1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
CID 95119618
(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
CID 95137977
[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine
CID 82196951
1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
CID 97272502
1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione
CID 64959422
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole (CID 95137669) is 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole is CCS(=O)(=O)[C@H](C)c1nc(C2CC2)nn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole?
The InChIKey is JRXUHBVTKPSJCM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-3-24(20,21)10(2)16-17-15(11-4-5-11)18-19(16)12-6-7-13-14(8-12)23-9-22-13/h6-8,10-11H,3-5,9H2,1-2H3/t10-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole?
1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole has a molecular weight of 349.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole is sourced from PubChem (CID 95137669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).