4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C16H13FN4S — CID 5423287

IUPAC4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C\c1cccc(F)c1
InChIInChI=1S/C16H13FN4S/c1-11-5-2-3-8-14(11)15-19-20-16(22)21(15)18-10-12-6-4-7-13(17)9-12/h2-10H,1H3,(H,20,22)/b18-10-
InChIKeyKXYMLWSLVMPMKV-ZDLGFXPLSA-N
MW312.37 g/mol
LogP3.94
Rot. Bonds3

About 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5423287) has the molecular formula C16H13FN4S and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5423287
Molecular FormulaC16H13FN4S
Molecular Weight312.37 g/mol
Exact Mass312.08
IUPAC Name4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C\c1cccc(F)c1
InChIInChI=1S/C16H13FN4S/c1-11-5-2-3-8-14(11)15-19-20-16(22)21(15)18-10-12-6-4-7-13(17)9-12/h2-10H,1H3,(H,20,22)/b18-10-
InChIKeyKXYMLWSLVMPMKV-ZDLGFXPLSA-N
XLogP3.94
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.94
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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Related Compounds

4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 948388
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885401
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390409
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323
3-butyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110337536
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 886889
3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238840
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 5423287) is 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1/N=C\c1cccc(F)c1.
What is the InChIKey of 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KXYMLWSLVMPMKV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H13FN4S/c1-11-5-2-3-8-14(11)15-19-20-16(22)21(15)18-10-12-6-4-7-13(17)9-12/h2-10H,1H3,(H,20,22)/b18-10-.
What are the key properties of 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 312.37 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5423287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).