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

C17H15ClN4S — CID 110522248

IUPAC(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
SMILESCSc1nnc(Cc2ccccc2)n1/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4S/c1-23-17-21-20-16(11-13-5-3-2-4-6-13)22(17)19-12-14-7-9-15(18)10-8-14/h2-10,12H,11H2,1H3/b19-12-
InChIKeyQLGWHKLRWMATJQ-UNOMPAQXSA-N
MW342.86 g/mol
LogP4.13
Rot. Bonds5

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

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine (PubChem CID 110522248) has the molecular formula C17H15ClN4S and a molecular weight of 342.86 g/mol. Its IUPAC name is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
PubChem CID110522248
Molecular FormulaC17H15ClN4S
Molecular Weight342.86 g/mol
Exact Mass342.07
IUPAC Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
SMILESCSc1nnc(Cc2ccccc2)n1/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4S/c1-23-17-21-20-16(11-13-5-3-2-4-6-13)22(17)19-12-14-7-9-15(18)10-8-14/h2-10,12H,11H2,1H3/b19-12-
InChIKeyQLGWHKLRWMATJQ-UNOMPAQXSA-N
XLogP4.13
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.13
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-propan-2-ylphenyl)methanimine
CID 110522255
(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
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-(4-methoxy-3-propoxyphenyl)methanimine
CID 110522232
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
(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
N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline
CID 110522287
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709
2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136874255
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6892212

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine?
The IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine (CID 110522248) is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine.
What is the SMILES notation for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine?
The canonical SMILES for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine is CSc1nnc(Cc2ccccc2)n1/N=C\c1ccc(Cl)cc1.
What is the InChIKey of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine?
The InChIKey is QLGWHKLRWMATJQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H15ClN4S/c1-23-17-21-20-16(11-13-5-3-2-4-6-13)22(17)19-12-14-7-9-15(18)10-8-14/h2-10,12H,11H2,1H3/b19-12-.
What are the key properties of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine?
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine has a molecular weight of 342.86 g/mol, XLogP of 4.13, 5 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-chlorophenyl)methanimine is sourced from PubChem (CID 110522248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).