N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline

C26H27N5OS — CID 110522287

IUPACN-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline
SMILESCCN(Cc1ccccc1)c1ccc(/C=N\n2c(COc3ccccc3)nnc2SC)cc1
InChIInChI=1S/C26H27N5OS/c1-3-30(19-22-10-6-4-7-11-22)23-16-14-21(15-17-23)18-27-31-25(28-29-26(31)33-2)20-32-24-12-8-5-9-13-24/h4-18H,3,19-20H2,1-2H3/b27-18-
InChIKeyYKRUFVXVKORYAG-IMRQLAEWSA-N
MW457.60 g/mol
LogP5.49
Rot. Bonds10

About N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline

N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline (PubChem CID 110522287) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline
PubChem CID110522287
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC NameN-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline
SMILESCCN(Cc1ccccc1)c1ccc(/C=N\n2c(COc3ccccc3)nnc2SC)cc1
InChIInChI=1S/C26H27N5OS/c1-3-30(19-22-10-6-4-7-11-22)23-16-14-21(15-17-23)18-27-31-25(28-29-26(31)33-2)20-32-24-12-8-5-9-13-24/h4-18H,3,19-20H2,1-2H3/b27-18-
InChIKeyYKRUFVXVKORYAG-IMRQLAEWSA-N
XLogP5.49
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline with MolForge

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Related Compounds

(Z)-1-(3-bromophenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522436
2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136874255
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522295
(Z)-1-(3-methoxy-4-propoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522324
(Z)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine
CID 110522412
(Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 136874257
(Z)-1-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522370
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
CID 110522248
(Z)-1-(2,4-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522426
[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea
CID 6902327
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 110522255

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline?
The IUPAC name of N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline (CID 110522287) is N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline.
What is the SMILES notation for N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline?
The canonical SMILES for N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline is CCN(Cc1ccccc1)c1ccc(/C=N\n2c(COc3ccccc3)nnc2SC)cc1.
What is the InChIKey of N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline?
The InChIKey is YKRUFVXVKORYAG-IMRQLAEWSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-3-30(19-22-10-6-4-7-11-22)23-16-14-21(15-17-23)18-27-31-25(28-29-26(31)33-2)20-32-24-12-8-5-9-13-24/h4-18H,3,19-20H2,1-2H3/b27-18-.
What are the key properties of N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline?
N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline has a molecular weight of 457.60 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline is sourced from PubChem (CID 110522287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).