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

C9H9FN6S — CID 177375979

IUPAC4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(N/N=C\c2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C9H9FN6S/c10-7-3-1-2-6(4-7)5-12-13-8-14-15-9(17)16(8)11/h1-5H,11H2,(H,13,14)(H,15,17)/b12-5-
InChIKeyRTZMSTWENFXDEL-XGICHPGQSA-N
MW252.28 g/mol
LogP1.24
Rot. Bonds3

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

4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 177375979) has the molecular formula C9H9FN6S and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
PubChem CID177375979
Molecular FormulaC9H9FN6S
Molecular Weight252.28 g/mol
Exact Mass252.06
IUPAC Name4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(N/N=C\c2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C9H9FN6S/c10-7-3-1-2-6(4-7)5-12-13-8-14-15-9(17)16(8)11/h1-5H,11H2,(H,13,14)(H,15,17)/b12-5-
InChIKeyRTZMSTWENFXDEL-XGICHPGQSA-N
XLogP1.24
TPSA84.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.24
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-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 177375979) is 4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is Nn1c(N/N=C\c2cccc(F)c2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RTZMSTWENFXDEL-XGICHPGQSA-N. The full InChI is InChI=1S/C9H9FN6S/c10-7-3-1-2-6(4-7)5-12-13-8-14-15-9(17)16(8)11/h1-5H,11H2,(H,13,14)(H,15,17)/b12-5-.
What are the key properties of 4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 252.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 177375979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).