5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione

C9H9N3S — CID 684567

IUPAC5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(Cc2ccccc2)[nH][nH]1
InChIInChI=1S/C9H9N3S/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)
InChIKeyMAGFPLALYSZUTR-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.06
Rot. Bonds2

About 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione

5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 684567) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID684567
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(Cc2ccccc2)[nH][nH]1
InChIInChI=1S/C9H9N3S/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)
InChIKeyMAGFPLALYSZUTR-UHFFFAOYSA-N
XLogP2.06
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.06
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
4-amino-5-benzyl-4H-1,2,4-triazole-3-thiol
CID 767235
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-[(4-chlorophenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 1550520
5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 690371
as-Triazine, 1,4,5,6-tetrahydro-3-phenethyl-
CID 89628
5-[4-(tert-Butyl)phenyl]-1H-1,2,4-triazole-3-thiol
CID 667524

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione (CID 684567) is 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(Cc2ccccc2)[nH][nH]1.
What is the InChIKey of 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is MAGFPLALYSZUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13).
What are the key properties of 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione?
5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 191.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 684567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).