(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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Related Compounds

CID 9648274
CID 9648274
CID 6903025
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CID 4123501
CID 4123501
CID 732930
CID 732930
CID 5398683
CID 5398683
CID 5519297
CID 5519297
CID 6863736
CID 6863736
CID 6892099
CID 6892099
CID 7574915
CID 7574915
CID 7574983
CID 7574983
CID 7574984
CID 7574984
CID 8443198
CID 8443198

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).