3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

C16H14ClN3O3S — CID 9119069

IUPAC3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1ccco1
InChIInChI=1S/C16H14ClN3O3S/c1-20-15(12-3-2-4-21-12)18-19-16(20)24-9-10-7-11(17)14-13(8-10)22-5-6-23-14/h2-4,7-8H,5-6,9H2,1H3
InChIKeyXPMQBXSXILLDKT-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.79
Rot. Bonds4

About 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 9119069) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID9119069
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1ccco1
InChIInChI=1S/C16H14ClN3O3S/c1-20-15(12-3-2-4-21-12)18-19-16(20)24-9-10-7-11(17)14-13(8-10)22-5-6-23-14/h2-4,7-8H,5-6,9H2,1H3
InChIKeyXPMQBXSXILLDKT-UHFFFAOYSA-N
XLogP3.79
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (CID 9119069) is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is Cn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1ccco1.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is XPMQBXSXILLDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-20-15(12-3-2-4-21-12)18-19-16(20)24-9-10-7-11(17)14-13(8-10)22-5-6-23-14/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 363.83 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 9119069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).