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

C22H20N4OS — CID 110522172

IUPAC(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine
SMILESCOc1ccc2ccccc2c1/C=N\n1c(Cc2ccccc2)nnc1SC
InChIInChI=1S/C22H20N4OS/c1-27-20-13-12-17-10-6-7-11-18(17)19(20)15-23-26-21(24-25-22(26)28-2)14-16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3/b23-15-
InChIKeyVNFABCJKNOKTHQ-HAHDFKILSA-N
MW388.50 g/mol
LogP4.63
Rot. Bonds6

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

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine (PubChem CID 110522172) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine
PubChem CID110522172
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine
SMILESCOc1ccc2ccccc2c1/C=N\n1c(Cc2ccccc2)nnc1SC
InChIInChI=1S/C22H20N4OS/c1-27-20-13-12-17-10-6-7-11-18(17)19(20)15-23-26-21(24-25-22(26)28-2)14-16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3/b23-15-
InChIKeyVNFABCJKNOKTHQ-HAHDFKILSA-N
XLogP4.63
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-3-propoxyphenyl)methanimine
CID 110522232
(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-(4-chlorophenyl)methanimine
CID 110522248
(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
(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
3-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 5423325
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 110522259
3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 23376507
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522295
4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537903

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine?
The IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine (CID 110522172) is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine.
What is the SMILES notation for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine?
The canonical SMILES for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine is COc1ccc2ccccc2c1/C=N\n1c(Cc2ccccc2)nnc1SC.
What is the InChIKey of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine?
The InChIKey is VNFABCJKNOKTHQ-HAHDFKILSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-27-20-13-12-17-10-6-7-11-18(17)19(20)15-23-26-21(24-25-22(26)28-2)14-16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3/b23-15-.
What are the key properties of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine?
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine has a molecular weight of 388.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2-methoxynaphthalen-1-yl)methanimine is sourced from PubChem (CID 110522172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).