3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C11H13N3OS — CID 947640

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nncn2C)cc1
InChIInChI=1S/C11H13N3OS/c1-14-8-12-13-11(14)16-7-9-3-5-10(15-2)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyYALHKVASCWFATJ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.12
Rot. Bonds4

About 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 947640) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID947640
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nncn2C)cc1
InChIInChI=1S/C11H13N3OS/c1-14-8-12-13-11(14)16-7-9-3-5-10(15-2)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyYALHKVASCWFATJ-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 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 947640) is 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is COc1ccc(CSc2nncn2C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is YALHKVASCWFATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-14-8-12-13-11(14)16-7-9-3-5-10(15-2)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(4-methoxyphenyl)methylsulfanyl]-4-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 3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 947640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).