(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine

C16H12ClFN4S — CID 6863736

IUPAC(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
SMILESFc1cccc(Cl)c1/C=N/n1cnnc1SCc1ccccc1
InChIInChI=1S/C16H12ClFN4S/c17-14-7-4-8-15(18)13(14)9-20-22-11-19-21-16(22)23-10-12-5-2-1-3-6-12/h1-9,11H,10H2/b20-9+
InChIKeyPZMDYWCYVQXDRI-AWQFTUOYSA-N
MW346.82 g/mol
LogP4.25
Rot. Bonds5

About (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine

(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine (PubChem CID 6863736) has the molecular formula C16H12ClFN4S and a molecular weight of 346.82 g/mol. Its IUPAC name is (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
PubChem CID6863736
Molecular FormulaC16H12ClFN4S
Molecular Weight346.82 g/mol
Exact Mass346.05
IUPAC Name(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
SMILESFc1cccc(Cl)c1/C=N/n1cnnc1SCc1ccccc1
InChIInChI=1S/C16H12ClFN4S/c17-14-7-4-8-15(18)13(14)9-20-22-11-19-21-16(22)23-10-12-5-2-1-3-6-12/h1-9,11H,10H2/b20-9+
InChIKeyPZMDYWCYVQXDRI-AWQFTUOYSA-N
XLogP4.25
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine?
The IUPAC name of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine (CID 6863736) is (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine.
What is the SMILES notation for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine?
The canonical SMILES for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine is Fc1cccc(Cl)c1/C=N/n1cnnc1SCc1ccccc1.
What is the InChIKey of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine?
The InChIKey is PZMDYWCYVQXDRI-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H12ClFN4S/c17-14-7-4-8-15(18)13(14)9-20-22-11-19-21-16(22)23-10-12-5-2-1-3-6-12/h1-9,11H,10H2/b20-9+.
What are the key properties of (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine?
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine has a molecular weight of 346.82 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine is sourced from PubChem (CID 6863736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).