(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine

C14H12F2N6S — CID 135568056

IUPAC(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine
SMILESCSc1nnc(C(F)F)n1/N=C/c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C14H12F2N6S/c1-23-14-21-20-13(12(15)16)22(14)18-8-10-7-17-19-11(10)9-5-3-2-4-6-9/h2-8,12H,1H3,(H,17,19)/b18-8+
InChIKeyPZLNHIFLJONGTR-QGMBQPNBSA-N
MW334.36 g/mol
LogP3.21
Rot. Bonds5

About (E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine

(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine (PubChem CID 135568056) has the molecular formula C14H12F2N6S and a molecular weight of 334.36 g/mol. Its IUPAC name is (E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine
PubChem CID135568056
Molecular FormulaC14H12F2N6S
Molecular Weight334.36 g/mol
Exact Mass334.08
IUPAC Name(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine
SMILESCSc1nnc(C(F)F)n1/N=C/c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C14H12F2N6S/c1-23-14-21-20-13(12(15)16)22(14)18-8-10-7-17-19-11(10)9-5-3-2-4-6-9/h2-8,12H,1H3,(H,17,19)/b18-8+
InChIKeyPZLNHIFLJONGTR-QGMBQPNBSA-N
XLogP3.21
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine?
The IUPAC name of (E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine (CID 135568056) is (E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine.
What is the SMILES notation for (E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine?
The canonical SMILES for (E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine is CSc1nnc(C(F)F)n1/N=C/c1cn[nH]c1-c1ccccc1.
What is the InChIKey of (E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine?
The InChIKey is PZLNHIFLJONGTR-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H12F2N6S/c1-23-14-21-20-13(12(15)16)22(14)18-8-10-7-17-19-11(10)9-5-3-2-4-6-9/h2-8,12H,1H3,(H,17,19)/b18-8+.
What are the key properties of (E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine?
(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine has a molecular weight of 334.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(5-phenyl-1H-pyrazol-4-yl)methanimine is sourced from PubChem (CID 135568056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).