3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole

C17H14ClN3O3S — CID 598316

IUPAC3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc3c(cc2Cl)OCO3)nnc1-c1ccco1
InChIInChI=1S/C17H14ClN3O3S/c1-2-5-21-16(13-4-3-6-22-13)19-20-17(21)25-9-11-7-14-15(8-12(11)18)24-10-23-14/h2-4,6-8H,1,5,9-10H2
InChIKeyMXOOVMJYPXCASI-UHFFFAOYSA-N
MW375.84 g/mol
LogP4.40
Rot. Bonds6

About 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole

3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 598316) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID598316
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc3c(cc2Cl)OCO3)nnc1-c1ccco1
InChIInChI=1S/C17H14ClN3O3S/c1-2-5-21-16(13-4-3-6-22-13)19-20-17(21)25-9-11-7-14-15(8-12(11)18)24-10-23-14/h2-4,6-8H,1,5,9-10H2
InChIKeyMXOOVMJYPXCASI-UHFFFAOYSA-N
XLogP4.40
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-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

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole (CID 598316) is 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cc3c(cc2Cl)OCO3)nnc1-c1ccco1.
What is the InChIKey of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is MXOOVMJYPXCASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-2-5-21-16(13-4-3-6-22-13)19-20-17(21)25-9-11-7-14-15(8-12(11)18)24-10-23-14/h2-4,6-8H,1,5,9-10H2.
What are the key properties of 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole?
3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 375.84 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 598316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).