4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione

C15H21N3S — CID 115390581

IUPAC4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cc2n[nH]c(=S)n2C(C)(C)C)cc1C
InChIInChI=1S/C15H21N3S/c1-10-6-7-12(8-11(10)2)9-13-16-17-14(19)18(13)15(3,4)5/h6-8H,9H2,1-5H3,(H,17,19)
InChIKeyNLQYGYNZUPXPKN-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.90
Rot. Bonds2

About 4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 115390581) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID115390581
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cc2n[nH]c(=S)n2C(C)(C)C)cc1C
InChIInChI=1S/C15H21N3S/c1-10-6-7-12(8-11(10)2)9-13-16-17-14(19)18(13)15(3,4)5/h6-8H,9H2,1-5H3,(H,17,19)
InChIKeyNLQYGYNZUPXPKN-UHFFFAOYSA-N
XLogP3.90
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.90
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

3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391125
4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 115390611
4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 115390628
4-(3-chloro-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2732215
4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 115390574
4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione
CID 114753130
2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
CID 15921910
4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115389671
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 114023915
4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione
CID 103557108
4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115391635

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 115390581) is 4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cc2n[nH]c(=S)n2C(C)(C)C)cc1C.
What is the InChIKey of 4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NLQYGYNZUPXPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-10-6-7-12(8-11(10)2)9-13-16-17-14(19)18(13)15(3,4)5/h6-8H,9H2,1-5H3,(H,17,19).
What are the key properties of 4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 275.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).