4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C10H19N3S — CID 115390550

IUPAC4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cc1n[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C10H19N3S/c1-7(2)6-8-11-12-9(14)13(8)10(3,4)5/h7H,6H2,1-5H3,(H,12,14)
InChIKeyBWOMVNNXLWYKCC-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.89
Rot. Bonds2

About 4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390550) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390550
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cc1n[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C10H19N3S/c1-7(2)6-8-11-12-9(14)13(8)10(3,4)5/h7H,6H2,1-5H3,(H,12,14)
InChIKeyBWOMVNNXLWYKCC-UHFFFAOYSA-N
XLogP2.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.89
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-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione
CID 114753130
4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione
CID 103557108
4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 115390611
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115390613
4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115390581
4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 115390574
4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 113300272
4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 106328806
4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 17370733
3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 40567599
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 115390550) is 4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CC(C)Cc1n[nH]c(=S)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BWOMVNNXLWYKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-7(2)6-8-11-12-9(14)13(8)10(3,4)5/h7H,6H2,1-5H3,(H,12,14).
What are the key properties of 4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 213.35 g/mol, XLogP of 2.89, 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-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).