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

C16H23N3S — CID 63547438

IUPAC3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)CC(C)(C)n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H23N3S/c1-15(2,3)11-16(4,5)19-13(17-18-14(19)20)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,18,20)
InChIKeyMAHZFJMGJUGBTQ-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.78
Rot. Bonds3

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

3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 63547438) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID63547438
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)CC(C)(C)n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H23N3S/c1-15(2,3)11-16(4,5)19-13(17-18-14(19)20)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,18,20)
InChIKeyMAHZFJMGJUGBTQ-UHFFFAOYSA-N
XLogP4.78
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.78
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-amino-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
CID 64571757
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115391635
3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
CID 55222079
4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 64597595
4-(1-methylsulfinylpropan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113486553
4-[1-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61480439
4-(2-methylsulfanylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 107645297
4-(5-methylhexan-2-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63927545
4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 115407734
4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113466676
4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113480176

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione (CID 63547438) is 3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione is CC(C)(C)CC(C)(C)n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MAHZFJMGJUGBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-15(2,3)11-16(4,5)19-13(17-18-14(19)20)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3,(H,18,20).
What are the key properties of 3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione?
3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 289.45 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63547438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).