(E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine

C14H10ClF3N6 — CID 6903048

IUPAC(E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/n1cnnc1
InChIInChI=1S/C14H10ClF3N6/c1-9-12(6-21-23-7-19-20-8-23)13(15)24(22-9)11-4-2-3-10(5-11)14(16,17)18/h2-8H,1H3/b21-6+
InChIKeyFWQIZZQZBKRFBY-AERZKKPOSA-N
MW354.72 g/mol
LogP3.33
Rot. Bonds3

About (E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6903048) has the molecular formula C14H10ClF3N6 and a molecular weight of 354.72 g/mol. Its IUPAC name is (E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6903048
Molecular FormulaC14H10ClF3N6
Molecular Weight354.72 g/mol
Exact Mass354.06
IUPAC Name(E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/n1cnnc1
InChIInChI=1S/C14H10ClF3N6/c1-9-12(6-21-23-7-19-20-8-23)13(15)24(22-9)11-4-2-3-10(5-11)14(16,17)18/h2-8H,1H3/b21-6+
InChIKeyFWQIZZQZBKRFBY-AERZKKPOSA-N
XLogP3.33
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 53.33
H-Bond Donors ≤ 50
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)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6903048) is (E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/n1cnnc1.
What is the InChIKey of (E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is FWQIZZQZBKRFBY-AERZKKPOSA-N. The full InChI is InChI=1S/C14H10ClF3N6/c1-9-12(6-21-23-7-19-20-8-23)13(15)24(22-9)11-4-2-3-10(5-11)14(16,17)18/h2-8H,1H3/b21-6+.
What are the key properties of (E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 354.72 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6903048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).