4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione

C9H17N3S — CID 130678657

IUPAC4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)C(C)(C)n1cn[nH]c1=S
InChIInChI=1S/C9H17N3S/c1-8(2,3)9(4,5)12-6-10-11-7(12)13/h6H,1-5H3,(H,11,13)
InChIKeyPQQBABPPKPBESG-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.72
Rot. Bonds1

About 4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione

4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 130678657) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID130678657
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)C(C)(C)n1cn[nH]c1=S
InChIInChI=1S/C9H17N3S/c1-8(2,3)9(4,5)12-6-10-11-7(12)13/h6H,1-5H3,(H,11,13)
InChIKeyPQQBABPPKPBESG-UHFFFAOYSA-N
XLogP2.72
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.72
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-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 83530398
4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 103462807
4-(diaminoamino)-1H-1,2,4-triazole-5-thione
CID 126674088
4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23459203
4-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 19025440
4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione
CID 102906694
4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione
CID 114548217
4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 60855283
4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
CID 107414211
4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2433215
4-(4-hydroxy-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-one
CID 107410818
4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 61414100

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione (CID 130678657) is 4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione is CC(C)(C)C(C)(C)n1cn[nH]c1=S.
What is the InChIKey of 4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PQQBABPPKPBESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-8(2,3)9(4,5)12-6-10-11-7(12)13/h6H,1-5H3,(H,11,13).
What are the key properties of 4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione?
4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 199.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 130678657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).