5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione

C11H13N3S2 — CID 10444875

IUPAC5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione
SMILESCn1nc(SCc2ccccc2)n(C)c1=S
InChIInChI=1S/C11H13N3S2/c1-13-10(12-14(2)11(13)15)16-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyCFQKVASEMJKNPT-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.78
Rot. Bonds3

About 5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione

5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione (PubChem CID 10444875) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione
PubChem CID10444875
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione
SMILESCn1nc(SCc2ccccc2)n(C)c1=S
InChIInChI=1S/C11H13N3S2/c1-13-10(12-14(2)11(13)15)16-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyCFQKVASEMJKNPT-UHFFFAOYSA-N
XLogP2.78
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione (CID 10444875) is 5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione is Cn1nc(SCc2ccccc2)n(C)c1=S.
What is the InChIKey of 5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione?
The InChIKey is CFQKVASEMJKNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-13-10(12-14(2)11(13)15)16-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione?
5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione has a molecular weight of 251.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2,4-dimethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 10444875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).