4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione

C16H17N3S — CID 115390750

IUPAC4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2ccc3ccccc3c2)n[nH]c1=S
InChIInChI=1S/C16H17N3S/c1-16(2,3)19-14(17-18-15(19)20)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H,18,20)
InChIKeyASJWLCJEKOYTGB-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.52
Rot. Bonds1

About 4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390750) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390750
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2ccc3ccccc3c2)n[nH]c1=S
InChIInChI=1S/C16H17N3S/c1-16(2,3)19-14(17-18-15(19)20)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H,18,20)
InChIKeyASJWLCJEKOYTGB-UHFFFAOYSA-N
XLogP4.52
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.52
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-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 115390628
4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115391635
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
CID 115390660
3-(5-bromo-3-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 115390586
4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 141071987
4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82829207
4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 106688245
3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
CID 63547438
3-tert-butyl-2-methyl-5-naphthalen-2-ylimidazol-4-amine
CID 62226168
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 114023915
2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid
CID 146562868

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (CID 115390750) is 4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(-c2ccc3ccccc3c2)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ASJWLCJEKOYTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-16(2,3)19-14(17-18-15(19)20)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H,18,20).
What are the key properties of 4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 283.40 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).