N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H15FN6O2S — CID 171102825

IUPACN-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(C=NNC(=O)CSc2nnc(-c3ccco3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15FN6O2S/c23-17-7-9-18(10-8-17)29-21(19-2-1-11-31-19)27-28-22(29)32-14-20(30)26-25-13-16-5-3-15(12-24)4-6-16/h1-11,13H,14H2,(H,26,30)
InChIKeyIIZDGZFECAXAHK-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.78
Rot. Bonds7

About N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 171102825) has the molecular formula C22H15FN6O2S and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID171102825
Molecular FormulaC22H15FN6O2S
Molecular Weight446.47 g/mol
Exact Mass446.10
IUPAC NameN-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(C=NNC(=O)CSc2nnc(-c3ccco3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15FN6O2S/c23-17-7-9-18(10-8-17)29-21(19-2-1-11-31-19)27-28-22(29)32-14-20(30)26-25-13-16-5-3-15(12-24)4-6-16/h1-11,13H,14H2,(H,26,30)
InChIKeyIIZDGZFECAXAHK-UHFFFAOYSA-N
XLogP3.78
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-cyanophenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4211557
2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1155217
N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5440450
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6873867
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886344
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866857
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865218
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1419224
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2048443
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3620346

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 171102825) is N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#Cc1ccc(C=NNC(=O)CSc2nnc(-c3ccco3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IIZDGZFECAXAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O2S/c23-17-7-9-18(10-8-17)29-21(19-2-1-11-31-19)27-28-22(29)32-14-20(30)26-25-13-16-5-3-15(12-24)4-6-16/h1-11,13H,14H2,(H,26,30).
What are the key properties of N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methylideneamino]-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 171102825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).