3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

C15H18ClN3O3S — CID 78759730

IUPAC3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C15H18ClN3O3S/c1-20-4-2-3-19-9-17-18-15(19)23-8-12-6-13(16)5-11-7-21-10-22-14(11)12/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyOCRKQLZFGZYGNR-UHFFFAOYSA-N
MW355.85 g/mol
LogP3.13
Rot. Bonds7

About 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (PubChem CID 78759730) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
PubChem CID78759730
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C15H18ClN3O3S/c1-20-4-2-3-19-9-17-18-15(19)23-8-12-6-13(16)5-11-7-21-10-22-14(11)12/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyOCRKQLZFGZYGNR-UHFFFAOYSA-N
XLogP3.13
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (CID 78759730) is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is COCCCn1cnnc1SCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The InChIKey is OCRKQLZFGZYGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-20-4-2-3-19-9-17-18-15(19)23-8-12-6-13(16)5-11-7-21-10-22-14(11)12/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole has a molecular weight of 355.85 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 78759730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).