4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C18H12Cl2N6S — CID 6891768

IUPAC4-[(E)-(2,6-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/c1c(Cl)cccc1Cl
InChIInChI=1S/C18H12Cl2N6S/c19-13-7-4-8-14(20)12(13)10-21-26-17(24-25-18(26)27)16-9-15(22-23-16)11-5-2-1-3-6-11/h1-10H,(H,22,23)(H,25,27)/b21-10+
InChIKeyFEXGDGJDKCAICW-UFFVCSGVSA-N
MW415.31 g/mol
LogP5.19
Rot. Bonds4

About 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6891768) has the molecular formula C18H12Cl2N6S and a molecular weight of 415.31 g/mol. Its IUPAC name is 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6891768
Molecular FormulaC18H12Cl2N6S
Molecular Weight415.31 g/mol
Exact Mass414.02
IUPAC Name4-[(E)-(2,6-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/c1c(Cl)cccc1Cl
InChIInChI=1S/C18H12Cl2N6S/c19-13-7-4-8-14(20)12(13)10-21-26-17(24-25-18(26)27)16-9-15(22-23-16)11-5-2-1-3-6-11/h1-10H,(H,22,23)(H,25,27)/b21-10+
InChIKeyFEXGDGJDKCAICW-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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Related Compounds

4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6891709
4-{[(E)-(2-methylphenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860708
4-{[(1E,2Z)-2-chloro-3-phenylprop-2-en-1-ylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6869278
4-{[(1E,2E)-2-methyl-3-phenylprop-2-en-1-ylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6891884
C20H15BrN6S
CID 17576722
4-{[(E)-(3-methylphenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860791
4-[(3-chlorobenzylidene)amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 9707512
4-[(3,4-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6868430
4-[(2-chloranyl-5-nitro-phenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6868665
4-{[(E)-phenylmethylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860734
3-(5-methyl-1H-pyrazol-3-yl)-4-[[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6866073
4-[(4-chlorobenzylidene)amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6890419

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 6891768) is 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,6-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/c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FEXGDGJDKCAICW-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H12Cl2N6S/c19-13-7-4-8-14(20)12(13)10-21-26-17(24-25-18(26)27)16-9-15(22-23-16)11-5-2-1-3-6-11/h1-10H,(H,22,23)(H,25,27)/b21-10+.
What are the key properties of 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,6-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)-(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6891768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).