4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

C9H9ClN6S — CID 171037485

IUPAC4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(NN=Cc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C9H9ClN6S/c10-7-3-1-6(2-4-7)5-12-13-8-14-15-9(17)16(8)11/h1-5H,11H2,(H,13,14)(H,15,17)
InChIKeyGKFVOHLSWQTGLZ-UHFFFAOYSA-N
MW268.73 g/mol
LogP1.75
Rot. Bonds3

About 4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 171037485) has the molecular formula C9H9ClN6S and a molecular weight of 268.73 g/mol. Its IUPAC name is 4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
PubChem CID171037485
Molecular FormulaC9H9ClN6S
Molecular Weight268.73 g/mol
Exact Mass268.03
IUPAC Name4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(NN=Cc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C9H9ClN6S/c10-7-3-1-6(2-4-7)5-12-13-8-14-15-9(17)16(8)11/h1-5H,11H2,(H,13,14)(H,15,17)
InChIKeyGKFVOHLSWQTGLZ-UHFFFAOYSA-N
XLogP1.75
TPSA84.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 171037485) is 4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is Nn1c(NN=Cc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GKFVOHLSWQTGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6S/c10-7-3-1-6(2-4-7)5-12-13-8-14-15-9(17)16(8)11/h1-5H,11H2,(H,13,14)(H,15,17).
What are the key properties of 4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 268.73 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 171037485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).