4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C18H13ClN6S — CID 6890419

IUPAC4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN6S/c19-14-8-6-12(7-9-14)11-20-25-17(23-24-18(25)26)16-10-15(21-22-16)13-4-2-1-3-5-13/h1-11H,(H,21,22)(H,24,26)/b20-11+
InChIKeyQQJCLGLEPLVBFZ-RGVLZGJSSA-N
MW380.86 g/mol
LogP4.53
Rot. Bonds4

About 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6890419) has the molecular formula C18H13ClN6S and a molecular weight of 380.86 g/mol. Its IUPAC name is 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6890419
Molecular FormulaC18H13ClN6S
Molecular Weight380.86 g/mol
Exact Mass380.06
IUPAC Name4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN6S/c19-14-8-6-12(7-9-14)11-20-25-17(23-24-18(25)26)16-10-15(21-22-16)13-4-2-1-3-5-13/h1-11H,(H,21,22)(H,24,26)/b20-11+
InChIKeyQQJCLGLEPLVBFZ-RGVLZGJSSA-N
XLogP4.53
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 6890419) is 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QQJCLGLEPLVBFZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H13ClN6S/c19-14-8-6-12(7-9-14)11-20-25-17(23-24-18(25)26)16-10-15(21-22-16)13-4-2-1-3-5-13/h1-11H,(H,21,22)(H,24,26)/b20-11+.
What are the key properties of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 380.86 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6890419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).