3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione

C14H12N4S — CID 667525

IUPAC3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Nc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C14H12N4S/c19-14-17-16-13(15-11-7-3-1-4-8-11)18(14)12-9-5-2-6-10-12/h1-10H,(H,15,16)(H,17,19)
InChIKeyADVANMXLTWBUFC-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.67
Rot. Bonds3

About 3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione

3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 667525) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID667525
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Nc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C14H12N4S/c19-14-17-16-13(15-11-7-3-1-4-8-11)18(14)12-9-5-2-6-10-12/h1-10H,(H,15,16)(H,17,19)
InChIKeyADVANMXLTWBUFC-UHFFFAOYSA-N
XLogP3.67
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diphenylthiourea
CID 700999
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-
CID 785151
1,3,4-Thiadiazole-2(3H)-thione, 5-anilino-
CID 707055
N,2-Diphenylhydrazinecarbothioamide
CID 775364
2-Phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol
CID 749973
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
Carbanilide, N-methylthio-
CID 677665
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
1-Phenyl-3-(phenylcarbamothioylamino)thiourea
CID 695255
1,2-Dihydrobenzo[e][1,2,4]triazolo[3,4-c][1,2,4]triazine-1-thione
CID 135412971
[(4-Aminophenyl)amino](phenylamino)methane-1-thione
CID 4566503
ST007594
CID 651312

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione (CID 667525) is 3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Nc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ADVANMXLTWBUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c19-14-17-16-13(15-11-7-3-1-4-8-11)18(14)12-9-5-2-6-10-12/h1-10H,(H,15,16)(H,17,19).
What are the key properties of 3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione?
3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 268.35 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 667525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).