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

C14H11N3S — CID 164617665

IUPAC5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2-c2ccccc2)[nH][nH]1
InChIInChI=1S/C14H11N3S/c18-14-15-13(16-17-14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H2,15,16,17,18)
InChIKeyCSDCNXJRLZQRMZ-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.80
Rot. Bonds2

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

5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 164617665) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID164617665
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2-c2ccccc2)[nH][nH]1
InChIInChI=1S/C14H11N3S/c18-14-15-13(16-17-14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H2,15,16,17,18)
InChIKeyCSDCNXJRLZQRMZ-UHFFFAOYSA-N
XLogP3.80
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.80
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
2-Benzyl-5-o-tolyl-2H-[1,2,4]triazole-3-thiol
CID 9903859
2-Benzyl-5-phenyl-2H-[1,2,4]triazole-3-thiol
CID 12229851
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 164617665) is 5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccccc2-c2ccccc2)[nH][nH]1.
What is the InChIKey of 5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is CSDCNXJRLZQRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c18-14-15-13(16-17-14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H2,15,16,17,18).
What are the key properties of 5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 253.33 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 164617665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).