4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

C15H20N4S — CID 17440465

IUPAC4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCc1cccc(-c2nn(CN3CCCC3)c(=S)n2C)c1
InChIInChI=1S/C15H20N4S/c1-12-6-5-7-13(10-12)14-16-19(15(20)17(14)2)11-18-8-3-4-9-18/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyMVHIFTQPWXFYSX-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.98
Rot. Bonds3

About 4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 17440465) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID17440465
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCc1cccc(-c2nn(CN3CCCC3)c(=S)n2C)c1
InChIInChI=1S/C15H20N4S/c1-12-6-5-7-13(10-12)14-16-19(15(20)17(14)2)11-18-8-3-4-9-18/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyMVHIFTQPWXFYSX-UHFFFAOYSA-N
XLogP2.98
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.98
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 4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 17440465) is 4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is Cc1cccc(-c2nn(CN3CCCC3)c(=S)n2C)c1.
What is the InChIKey of 4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is MVHIFTQPWXFYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-12-6-5-7-13(10-12)14-16-19(15(20)17(14)2)11-18-8-3-4-9-18/h5-7,10H,3-4,8-9,11H2,1-2H3.
What are the key properties of 4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione?
4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 288.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 17440465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).