N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H10FN5OS — CID 869766

IUPACN-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NN=Cc1ccc(F)cc1
InChIInChI=1S/C11H10FN5OS/c12-9-3-1-8(2-4-9)5-14-16-10(18)6-19-11-13-7-15-17-11/h1-5,7H,6H2,(H,16,18)(H,13,15,17)
InChIKeyOTVKEHOREDGAND-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.19
Rot. Bonds5

About N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 869766) has the molecular formula C11H10FN5OS and a molecular weight of 279.30 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID869766
Molecular FormulaC11H10FN5OS
Molecular Weight279.30 g/mol
Exact Mass279.06
IUPAC NameN-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NN=Cc1ccc(F)cc1
InChIInChI=1S/C11H10FN5OS/c12-9-3-1-8(2-4-9)5-14-16-10(18)6-19-11-13-7-15-17-11/h1-5,7H,6H2,(H,16,18)(H,13,15,17)
InChIKeyOTVKEHOREDGAND-UHFFFAOYSA-N
XLogP1.19
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.19
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

2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6882589
N'-(4-fluorobenzylidene)-2-(1H-1,2,4-triazol-5-ylthio)acetohydrazide
CID 6895221
N'-[(E)-(4-bromophenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetohydrazide
CID 6882266
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9567618
N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9567620
N-[(E)-(3-fluorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71450406
N-[(E)-(2-fluorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71452234
N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71454043
N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71454045
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71455772
N-[(E)-(4-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71457560
N-[(E)-(3-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71461192

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 869766) is N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NN=Cc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is OTVKEHOREDGAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5OS/c12-9-3-1-8(2-4-9)5-14-16-10(18)6-19-11-13-7-15-17-11/h1-5,7H,6H2,(H,16,18)(H,13,15,17).
What are the key properties of N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 279.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 869766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).