3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione

C14H19N3OS — CID 1092810

IUPAC3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCCc2n[nH]c(=S)n2C)cc1C
InChIInChI=1S/C14H19N3OS/c1-10-9-11(7-8-12(10)18-3)5-4-6-13-15-16-14(19)17(13)2/h7-9H,4-6H2,1-3H3,(H,16,19)
InChIKeyYHJVTPGGXSINAS-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.97
Rot. Bonds5

About 3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 1092810) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID1092810
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCCc2n[nH]c(=S)n2C)cc1C
InChIInChI=1S/C14H19N3OS/c1-10-9-11(7-8-12(10)18-3)5-4-6-13-15-16-14(19)17(13)2/h7-9H,4-6H2,1-3H3,(H,16,19)
InChIKeyYHJVTPGGXSINAS-UHFFFAOYSA-N
XLogP2.97
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 1092810) is 3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione is COc1ccc(CCCc2n[nH]c(=S)n2C)cc1C.
What is the InChIKey of 3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YHJVTPGGXSINAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10-9-11(7-8-12(10)18-3)5-4-6-13-15-16-14(19)17(13)2/h7-9H,4-6H2,1-3H3,(H,16,19).
What are the key properties of 3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1092810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).