4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C15H9Cl2FN4S — CID 3732410

IUPAC4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2N=Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C15H9Cl2FN4S/c16-12-2-1-3-13(17)11(12)8-19-22-14(20-21-15(22)23)9-4-6-10(18)7-5-9/h1-8H,(H,21,23)
InChIKeyGTIZYMNLOBPBCX-UHFFFAOYSA-N
MW367.24 g/mol
LogP4.94
Rot. Bonds3

About 4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3732410) has the molecular formula C15H9Cl2FN4S and a molecular weight of 367.24 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3732410
Molecular FormulaC15H9Cl2FN4S
Molecular Weight367.24 g/mol
Exact Mass365.99
IUPAC Name4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2N=Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C15H9Cl2FN4S/c16-12-2-1-3-13(17)11(12)8-19-22-14(20-21-15(22)23)9-4-6-10(18)7-5-9/h1-8H,(H,21,23)
InChIKeyGTIZYMNLOBPBCX-UHFFFAOYSA-N
XLogP4.94
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 54.94
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-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
3-(4-tert-butylphenyl)-4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6862009
3-(3-chlorophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3791033
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 939929
4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1388004
3-(2-bromophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3624332
4-[(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 3818318
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183562
4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4665532
3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23376133
3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8826697
4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6862594

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 3732410) is 4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-c2n[nH]c(=S)n2N=Cc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GTIZYMNLOBPBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FN4S/c16-12-2-1-3-13(17)11(12)8-19-22-14(20-21-15(22)23)9-4-6-10(18)7-5-9/h1-8H,(H,21,23).
What are the key properties of 4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 367.24 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3732410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).