3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione

C17H12ClN5S2 — CID 46193013

IUPAC3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1-c1ccccc1
InChIInChI=1S/C17H12ClN5S2/c18-12-8-6-11(7-9-12)14-10-25-16(19-14)20-15-21-22-17(24)23(15)13-4-2-1-3-5-13/h1-10H,(H,22,24)(H,19,20,21)
InChIKeyVTYSVYDXGICGOK-UHFFFAOYSA-N
MW385.91 g/mol
LogP5.45
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 46193013) has the molecular formula C17H12ClN5S2 and a molecular weight of 385.91 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID46193013
Molecular FormulaC17H12ClN5S2
Molecular Weight385.91 g/mol
Exact Mass385.02
IUPAC Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1-c1ccccc1
InChIInChI=1S/C17H12ClN5S2/c18-12-8-6-11(7-9-12)14-10-25-16(19-14)20-15-21-22-17(24)23(15)13-4-2-1-3-5-13/h1-10H,(H,22,24)(H,19,20,21)
InChIKeyVTYSVYDXGICGOK-UHFFFAOYSA-N
XLogP5.45
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.91
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 46193013) is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1-c1ccccc1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VTYSVYDXGICGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5S2/c18-12-8-6-11(7-9-12)14-10-25-16(19-14)20-15-21-22-17(24)23(15)13-4-2-1-3-5-13/h1-10H,(H,22,24)(H,19,20,21).
What are the key properties of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 385.91 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46193013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).