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

C12H15N3S — CID 115389671

IUPAC4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cc2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C12H15N3S/c1-3-15-11(13-14-12(15)16)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKeyUKNGCMDMAFDEJJ-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.86
Rot. Bonds3

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

4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 115389671) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID115389671
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cc2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C12H15N3S/c1-3-15-11(13-14-12(15)16)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKeyUKNGCMDMAFDEJJ-UHFFFAOYSA-N
XLogP2.86
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
CID 61411389
3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390796
3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 64573237
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389605
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 865608
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799
[4-methyl-5-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 112593949
3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302508
4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 115389734

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 115389671) is 4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione is CCn1c(Cc2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UKNGCMDMAFDEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-3-15-11(13-14-12(15)16)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,14,16).
What are the key properties of 4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 233.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).