(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine

C20H22N4S — CID 110522255

IUPAC(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
SMILESCSc1nnc(Cc2ccccc2)n1/N=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C20H22N4S/c1-15(2)18-11-9-17(10-12-18)14-21-24-19(22-23-20(24)25-3)13-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3/b21-14-
InChIKeyUOJJXDSJXGBYOI-STZFKDTASA-N
MW350.49 g/mol
LogP4.60
Rot. Bonds6

About (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine (PubChem CID 110522255) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
PubChem CID110522255
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
SMILESCSc1nnc(Cc2ccccc2)n1/N=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C20H22N4S/c1-15(2)18-11-9-17(10-12-18)14-21-24-19(22-23-20(24)25-3)13-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3/b21-14-
InChIKeyUOJJXDSJXGBYOI-STZFKDTASA-N
XLogP4.60
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.60
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

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
CID 110522248
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 110522259
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine
CID 110522142
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
CID 110522232
4-[(Z)-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-chloro-6-ethoxyphenol
CID 136874228
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine
CID 110522262
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine
CID 110522172
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
CID 6892261
(Z)-1-(4-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522097
N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline
CID 110522287
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 726906
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine?
The IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine (CID 110522255) is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine.
What is the SMILES notation for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine?
The canonical SMILES for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine is CSc1nnc(Cc2ccccc2)n1/N=C\c1ccc(C(C)C)cc1.
What is the InChIKey of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine?
The InChIKey is UOJJXDSJXGBYOI-STZFKDTASA-N. The full InChI is InChI=1S/C20H22N4S/c1-15(2)18-11-9-17(10-12-18)14-21-24-19(22-23-20(24)25-3)13-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3/b21-14-.
What are the key properties of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine?
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine has a molecular weight of 350.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine is sourced from PubChem (CID 110522255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).