3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione

C13H18N4S — CID 865608

IUPAC3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CNc2ccc(C)cc2C)n[nH]c1=S
InChIInChI=1S/C13H18N4S/c1-4-17-12(15-16-13(17)18)8-14-11-6-5-9(2)7-10(11)3/h5-7,14H,4,8H2,1-3H3,(H,16,18)
InChIKeyMZTXCLWKIODTJB-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.19
Rot. Bonds4

About 3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 865608) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID865608
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CNc2ccc(C)cc2C)n[nH]c1=S
InChIInChI=1S/C13H18N4S/c1-4-17-12(15-16-13(17)18)8-14-11-6-5-9(2)7-10(11)3/h5-7,14H,4,8H2,1-3H3,(H,16,18)
InChIKeyMZTXCLWKIODTJB-UHFFFAOYSA-N
XLogP3.19
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 865608) is 3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(CNc2ccc(C)cc2C)n[nH]c1=S.
What is the InChIKey of 3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MZTXCLWKIODTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-4-17-12(15-16-13(17)18)8-14-11-6-5-9(2)7-10(11)3/h5-7,14H,4,8H2,1-3H3,(H,16,18).
What are the key properties of 3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 262.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 865608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).