5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C12H15N3S — CID 667524

IUPAC5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C12H15N3S/c1-12(2,3)9-6-4-8(5-7-9)10-13-11(16)15-14-10/h4-7H,1-3H3,(H2,13,14,15,16)
InChIKeyIOJOIOYNUDYUPU-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.43
Rot. Bonds1

About 5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 667524) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID667524
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C12H15N3S/c1-12(2,3)9-6-4-8(5-7-9)10-13-11(16)15-14-10/h4-7H,1-3H3,(H2,13,14,15,16)
InChIKeyIOJOIOYNUDYUPU-UHFFFAOYSA-N
XLogP3.43
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Phenyl-s-triazole-3-thiol
CID 698268
5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2743573
5-(4-methylphenyl)-2,3-dihydro-1H-1,2,4-triazole-3-thione
CID 689102
5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 838365
5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 726995
5-(4-Fluorophenyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
CID 838364
5-(4-ethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2459134
5-(2-Phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 164617665
5-benzyl-2,3-dihydro-1H-1,2,4-triazole-3-thione
CID 684567
5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 690371
2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione
CID 10726383
3-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thiol
CID 21815123

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 667524) is 5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is CC(C)(C)c1ccc(-c2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is IOJOIOYNUDYUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-12(2,3)9-6-4-8(5-7-9)10-13-11(16)15-14-10/h4-7H,1-3H3,(H2,13,14,15,16).
What are the key properties of 5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 233.34 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 667524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).