(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine

C20H15ClN4S — CID 6892113

IUPAC(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine
SMILESClc1ccc(CSc2nncn2/N=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C20H15ClN4S/c21-18-10-8-15(9-11-18)13-26-20-24-22-14-25(20)23-12-17-6-3-5-16-4-1-2-7-19(16)17/h1-12,14H,13H2/b23-12+
InChIKeyTVKWSKXQAZQMJO-FSJBWODESA-N
MW378.89 g/mol
LogP5.26
Rot. Bonds5

About (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine

(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine (PubChem CID 6892113) has the molecular formula C20H15ClN4S and a molecular weight of 378.89 g/mol. Its IUPAC name is (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine.

Molecular Properties

Compound Name(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine
PubChem CID6892113
Molecular FormulaC20H15ClN4S
Molecular Weight378.89 g/mol
Exact Mass378.07
IUPAC Name(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine
SMILESClc1ccc(CSc2nncn2/N=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C20H15ClN4S/c21-18-10-8-15(9-11-18)13-26-20-24-22-14-25(20)23-12-17-6-3-5-16-4-1-2-7-19(16)17/h1-12,14H,13H2/b23-12+
InChIKeyTVKWSKXQAZQMJO-FSJBWODESA-N
XLogP5.26
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.89
LogP ≤ 55.26
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-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine?
The IUPAC name of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine (CID 6892113) is (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine.
What is the SMILES notation for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine?
The canonical SMILES for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine is Clc1ccc(CSc2nncn2/N=C/c2cccc3ccccc23)cc1.
What is the InChIKey of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine?
The InChIKey is TVKWSKXQAZQMJO-FSJBWODESA-N. The full InChI is InChI=1S/C20H15ClN4S/c21-18-10-8-15(9-11-18)13-26-20-24-22-14-25(20)23-12-17-6-3-5-16-4-1-2-7-19(16)17/h1-12,14H,13H2/b23-12+.
What are the key properties of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine?
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine has a molecular weight of 378.89 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine is sourced from PubChem (CID 6892113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).