5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole

C11H13N3OS — CID 67588436

IUPAC5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole
SMILESCOc1nc(SCc2ccccc2)n(C)n1
InChIInChI=1S/C11H13N3OS/c1-14-11(12-10(13-14)15-2)16-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyRVNHGIAGHRIEIM-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.12
Rot. Bonds4

About 5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole

5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole (PubChem CID 67588436) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole
PubChem CID67588436
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole
SMILESCOc1nc(SCc2ccccc2)n(C)n1
InChIInChI=1S/C11H13N3OS/c1-14-11(12-10(13-14)15-2)16-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyRVNHGIAGHRIEIM-UHFFFAOYSA-N
XLogP2.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole?
The IUPAC name of 5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole (CID 67588436) is 5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole is COc1nc(SCc2ccccc2)n(C)n1.
What is the InChIKey of 5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole?
The InChIKey is RVNHGIAGHRIEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-14-11(12-10(13-14)15-2)16-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole?
5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole has a molecular weight of 235.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-methoxy-1-methyl-1,2,4-triazole is sourced from PubChem (CID 67588436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).