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

C12H12ClN3O2S — CID 17458708

IUPAC3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2cc(Cl)cc3c2OCOC3)n[nH]1
InChIInChI=1S/C12H12ClN3O2S/c1-7-14-12(16-15-7)19-5-9-3-10(13)2-8-4-17-6-18-11(8)9/h2-3H,4-6H2,1H3,(H,14,15,16)
InChIKeyKIOJEBWQCZKVOF-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.93
Rot. Bonds3

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

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 17458708) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID17458708
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2cc(Cl)cc3c2OCOC3)n[nH]1
InChIInChI=1S/C12H12ClN3O2S/c1-7-14-12(16-15-7)19-5-9-3-10(13)2-8-4-17-6-18-11(8)9/h2-3H,4-6H2,1H3,(H,14,15,16)
InChIKeyKIOJEBWQCZKVOF-UHFFFAOYSA-N
XLogP2.93
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 17458708) is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(SCc2cc(Cl)cc3c2OCOC3)n[nH]1.
What is the InChIKey of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is KIOJEBWQCZKVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-7-14-12(16-15-7)19-5-9-3-10(13)2-8-4-17-6-18-11(8)9/h2-3H,4-6H2,1H3,(H,14,15,16).
What are the key properties of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 297.77 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 17458708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).