4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C9H7ClN4S — CID 78522659

IUPAC4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN4S/c10-8-3-1-7(2-4-8)5-12-14-6-11-13-9(14)15/h1-6H,(H,13,15)
InChIKeyXPWPLNKWFLQQBW-UHFFFAOYSA-N
MW238.70 g/mol
LogP2.48
Rot. Bonds2

About 4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 78522659) has the molecular formula C9H7ClN4S and a molecular weight of 238.70 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID78522659
Molecular FormulaC9H7ClN4S
Molecular Weight238.70 g/mol
Exact Mass238.01
IUPAC Name4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN4S/c10-8-3-1-7(2-4-8)5-12-14-6-11-13-9(14)15/h1-6H,(H,13,15)
InChIKeyXPWPLNKWFLQQBW-UHFFFAOYSA-N
XLogP2.48
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.70
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 78522659) is 4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1N=Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XPWPLNKWFLQQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4S/c10-8-3-1-7(2-4-8)5-12-14-6-11-13-9(14)15/h1-6H,(H,13,15).
What are the key properties of 4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 238.70 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 78522659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).