5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

C11H13N3OS — CID 8936070

IUPAC5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(C)cc1CSc1ncn[nH]1
InChIInChI=1S/C11H13N3OS/c1-8-3-4-10(15-2)9(5-8)6-16-11-12-7-13-14-11/h3-5,7H,6H2,1-2H3,(H,12,13,14)
InChIKeyIFURMTCNPSFXSF-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.41
Rot. Bonds4

About 5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 8936070) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID8936070
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(C)cc1CSc1ncn[nH]1
InChIInChI=1S/C11H13N3OS/c1-8-3-4-10(15-2)9(5-8)6-16-11-12-7-13-14-11/h3-5,7H,6H2,1-2H3,(H,12,13,14)
InChIKeyIFURMTCNPSFXSF-UHFFFAOYSA-N
XLogP2.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 8936070) is 5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is COc1ccc(C)cc1CSc1ncn[nH]1.
What is the InChIKey of 5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is IFURMTCNPSFXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-8-3-4-10(15-2)9(5-8)6-16-11-12-7-13-14-11/h3-5,7H,6H2,1-2H3,(H,12,13,14).
What are the key properties of 5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 235.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 8936070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).