3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole

C17H18ClN3O2S — CID 29385581

IUPAC3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc(Cl)cc3c2OCOC3)nnc1C1CC1
InChIInChI=1S/C17H18ClN3O2S/c1-2-5-21-16(11-3-4-11)19-20-17(21)24-9-13-7-14(18)6-12-8-22-10-23-15(12)13/h2,6-7,11H,1,3-5,8-10H2
InChIKeyFZGHJAWRVFIEHS-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.15
Rot. Bonds6

About 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 29385581) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID29385581
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc(Cl)cc3c2OCOC3)nnc1C1CC1
InChIInChI=1S/C17H18ClN3O2S/c1-2-5-21-16(11-3-4-11)19-20-17(21)24-9-13-7-14(18)6-12-8-22-10-23-15(12)13/h2,6-7,11H,1,3-5,8-10H2
InChIKeyFZGHJAWRVFIEHS-UHFFFAOYSA-N
XLogP4.15
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 7168878
3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 9381085
[4-amino-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 38112425
3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112770609
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763602
4-benzyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 112774226
3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516676
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
CID 112776415
1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884781
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
1-[[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 17482670

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole (CID 29385581) is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cc(Cl)cc3c2OCOC3)nnc1C1CC1.
What is the InChIKey of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is FZGHJAWRVFIEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-2-5-21-16(11-3-4-11)19-20-17(21)24-9-13-7-14(18)6-12-8-22-10-23-15(12)13/h2,6-7,11H,1,3-5,8-10H2.
What are the key properties of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole?
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 363.87 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 29385581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).