5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide

C15H12ClN5S — CID 155807332

IUPAC5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide
SMILESNc1nc(-c2cccc(Cl)c2)nn1C(=S)Nc1ccccc1
InChIInChI=1S/C15H12ClN5S/c16-11-6-4-5-10(9-11)13-19-14(17)21(20-13)15(22)18-12-7-2-1-3-8-12/h1-9H,(H,18,22)(H2,17,19,20)
InChIKeyKQMMFLZXZRXBMY-UHFFFAOYSA-N
MW329.82 g/mol
LogP3.43
Rot. Bonds2

About 5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide

5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide (PubChem CID 155807332) has the molecular formula C15H12ClN5S and a molecular weight of 329.82 g/mol. Its IUPAC name is 5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide
PubChem CID155807332
Molecular FormulaC15H12ClN5S
Molecular Weight329.82 g/mol
Exact Mass329.05
IUPAC Name5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide
SMILESNc1nc(-c2cccc(Cl)c2)nn1C(=S)Nc1ccccc1
InChIInChI=1S/C15H12ClN5S/c16-11-6-4-5-10(9-11)13-19-14(17)21(20-13)15(22)18-12-7-2-1-3-8-12/h1-9H,(H,18,22)(H2,17,19,20)
InChIKeyKQMMFLZXZRXBMY-UHFFFAOYSA-N
XLogP3.43
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide (CID 155807332) is 5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide is Nc1nc(-c2cccc(Cl)c2)nn1C(=S)Nc1ccccc1.
What is the InChIKey of 5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is KQMMFLZXZRXBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5S/c16-11-6-4-5-10(9-11)13-19-14(17)21(20-13)15(22)18-12-7-2-1-3-8-12/h1-9H,(H,18,22)(H2,17,19,20).
What are the key properties of 5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide?
5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 329.82 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-chlorophenyl)-N-phenyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 155807332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).