(E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

C18H14ClN5 — CID 6858424

IUPAC(E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1ccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIInChI=1S/C18H14ClN5/c19-16-7-5-14(6-8-16)10-23-11-15(9-22-24-12-20-21-13-24)17-3-1-2-4-18(17)23/h1-9,11-13H,10H2/b22-9+
InChIKeyOSYZHUXDDUDBGX-LSFURLLWSA-N
MW335.80 g/mol
LogP3.82
Rot. Bonds4

About (E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858424) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is (E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858424
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name(E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1ccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIInChI=1S/C18H14ClN5/c19-16-7-5-14(6-8-16)10-23-11-15(9-22-24-12-20-21-13-24)17-3-1-2-4-18(17)23/h1-9,11-13H,10H2/b22-9+
InChIKeyOSYZHUXDDUDBGX-LSFURLLWSA-N
XLogP3.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 53.82
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)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6858424) is (E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is Clc1ccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1.
What is the InChIKey of (E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is OSYZHUXDDUDBGX-LSFURLLWSA-N. The full InChI is InChI=1S/C18H14ClN5/c19-16-7-5-14(6-8-16)10-23-11-15(9-22-24-12-20-21-13-24)17-3-1-2-4-18(17)23/h1-9,11-13H,10H2/b22-9+.
What are the key properties of (E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 335.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).