(E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

C11H11ClN4 — CID 5337680

IUPAC(E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1nnc(C)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4/c1-8-14-15-9(2)16(8)13-7-10-3-5-11(12)6-4-10/h3-7H,1-2H3/b13-7+
InChIKeyCVUDGOXQFCIWKU-NTUHNPAUSA-N
MW234.69 g/mol
LogP2.43
Rot. Bonds2

About (E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

(E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 5337680) has the molecular formula C11H11ClN4 and a molecular weight of 234.69 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
PubChem CID5337680
Molecular FormulaC11H11ClN4
Molecular Weight234.69 g/mol
Exact Mass234.07
IUPAC Name(E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCc1nnc(C)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4/c1-8-14-15-9(2)16(8)13-7-10-3-5-11(12)6-4-10/h3-7H,1-2H3/b13-7+
InChIKeyCVUDGOXQFCIWKU-NTUHNPAUSA-N
XLogP2.43
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (CID 5337680) is (E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is Cc1nnc(C)n1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is CVUDGOXQFCIWKU-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H11ClN4/c1-8-14-15-9(2)16(8)13-7-10-3-5-11(12)6-4-10/h3-7H,1-2H3/b13-7+.
What are the key properties of (E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 234.69 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5337680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).