N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C17H15F2N5S — CID 7913924

IUPACN-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESC/C(=N\Nc1nc(SCc2ccc(F)cc2)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C17H15F2N5S/c1-11(13-4-8-15(19)9-5-13)21-22-16-20-17(24-23-16)25-10-12-2-6-14(18)7-3-12/h2-9H,10H2,1H3,(H2,20,22,23,24)/b21-11+
InChIKeyIWLXPHAHMYGHEN-SRZZPIQSSA-N
MW359.41 g/mol
LogP4.21
Rot. Bonds6

About N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 7913924) has the molecular formula C17H15F2N5S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID7913924
Molecular FormulaC17H15F2N5S
Molecular Weight359.41 g/mol
Exact Mass359.10
IUPAC NameN-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESC/C(=N\Nc1nc(SCc2ccc(F)cc2)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C17H15F2N5S/c1-11(13-4-8-15(19)9-5-13)21-22-16-20-17(24-23-16)25-10-12-2-6-14(18)7-3-12/h2-9H,10H2,1H3,(H2,20,22,23,24)/b21-11+
InChIKeyIWLXPHAHMYGHEN-SRZZPIQSSA-N
XLogP4.21
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 7914151
N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 28691528
3-benzylsulfanyl-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-1,2,4-triazol-5-amine
CID 7913991
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914071
3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
CID 41177711
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914076
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369096
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 40599117
N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69423312
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7941879
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28875219

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 7913924) is N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is C/C(=N\Nc1nc(SCc2ccc(F)cc2)n[nH]1)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is IWLXPHAHMYGHEN-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H15F2N5S/c1-11(13-4-8-15(19)9-5-13)21-22-16-20-17(24-23-16)25-10-12-2-6-14(18)7-3-12/h2-9H,10H2,1H3,(H2,20,22,23,24)/b21-11+.
What are the key properties of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 359.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 7913924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).