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

C18H12Cl2N6S — CID 6868430

IUPAC4-[(E)-(3,4-dichlorophenyl)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)c(Cl)c1
InChIInChI=1S/C18H12Cl2N6S/c19-13-7-6-11(8-14(13)20)10-21-26-17(24-25-18(26)27)16-9-15(22-23-16)12-4-2-1-3-5-12/h1-10H,(H,22,23)(H,25,27)/b21-10+
InChIKeyVMWVYUDRQDYCBN-UFFVCSGVSA-N
MW415.31 g/mol
LogP5.19
Rot. Bonds4

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

4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6868430) has the molecular formula C18H12Cl2N6S and a molecular weight of 415.31 g/mol. Its IUPAC name is 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6868430
Molecular FormulaC18H12Cl2N6S
Molecular Weight415.31 g/mol
Exact Mass414.02
IUPAC Name4-[(E)-(3,4-dichlorophenyl)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)c(Cl)c1
InChIInChI=1S/C18H12Cl2N6S/c19-13-7-6-11(8-14(13)20)10-21-26-17(24-25-18(26)27)16-9-15(22-23-16)12-4-2-1-3-5-12/h1-10H,(H,22,23)(H,25,27)/b21-10+
InChIKeyVMWVYUDRQDYCBN-UFFVCSGVSA-N
XLogP5.19
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.31
LogP ≤ 55.19
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)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 6868430) is 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,4-dichlorophenyl)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)c(Cl)c1.
What is the InChIKey of 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VMWVYUDRQDYCBN-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H12Cl2N6S/c19-13-7-6-11(8-14(13)20)10-21-26-17(24-25-18(26)27)16-9-15(22-23-16)12-4-2-1-3-5-12/h1-10H,(H,22,23)(H,25,27)/b21-10+.
What are the key properties of 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 415.31 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6868430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).