3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole

C20H18ClN3O2S — CID 42988299

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(Cl)c2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C20H18ClN3O2S/c1-2-10-24-19(18-12-25-16-8-3-4-9-17(16)26-18)22-23-20(24)27-13-14-6-5-7-15(21)11-14/h2-9,11,18H,1,10,12-13H2
InChIKeySTABMUWDSNGYDZ-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.92
Rot. Bonds6

About 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 42988299) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID42988299
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(Cl)c2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C20H18ClN3O2S/c1-2-10-24-19(18-12-25-16-8-3-4-9-17(16)26-18)22-23-20(24)27-13-14-6-5-7-15(21)11-14/h2-9,11,18H,1,10,12-13H2
InChIKeySTABMUWDSNGYDZ-UHFFFAOYSA-N
XLogP4.92
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 42971415
7-chloro-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135738007
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
CID 8675849
5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 41131222
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 41188277
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 51140897
(2R)-N-(3-chlorophenyl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799428
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 40583677
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 41142624
6-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41213916
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 40792084
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7420973

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole (CID 42988299) is 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(Cl)c2)nnc1C1COc2ccccc2O1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is STABMUWDSNGYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-2-10-24-19(18-12-25-16-8-3-4-9-17(16)26-18)22-23-20(24)27-13-14-6-5-7-15(21)11-14/h2-9,11,18H,1,10,12-13H2.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 399.90 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 42988299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).