(E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine

C19H18N4S — CID 2073160

IUPAC(E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine
SMILESCc1ccc(CSc2nncn2/N=C/C=C\c2ccccc2)cc1
InChIInChI=1S/C19H18N4S/c1-16-9-11-18(12-10-16)14-24-19-22-20-15-23(19)21-13-5-8-17-6-3-2-4-7-17/h2-13,15H,14H2,1H3/b8-5-,21-13+
InChIKeyWMBVGLOIEJCCTN-LOXZBCLPSA-N
MW334.45 g/mol
LogP4.43
Rot. Bonds6

About (E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine

(E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine (PubChem CID 2073160) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is (E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine
PubChem CID2073160
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name(E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine
SMILESCc1ccc(CSc2nncn2/N=C/C=C\c2ccccc2)cc1
InChIInChI=1S/C19H18N4S/c1-16-9-11-18(12-10-16)14-24-19-22-20-15-23(19)21-13-5-8-17-6-3-2-4-7-17/h2-13,15H,14H2,1H3/b8-5-,21-13+
InChIKeyWMBVGLOIEJCCTN-LOXZBCLPSA-N
XLogP4.43
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.43
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,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine
CID 6892078
(Z)-1-(3-chlorophenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398702
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyridin-4-ylmethanimine
CID 6870154
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 6863762
(Z,Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 7710783
(E)-1-(4-tert-butylphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6863765
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398704
(Z,Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-2-methyl-3-phenylprop-2-en-1-imine
CID 7710840
(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6859667
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 5343383
4-bromo-2-[(Z)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136847270
4-bromo-2-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 1181357

Frequently Asked Questions

What is the IUPAC name of (E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine?
The IUPAC name of (E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine (CID 2073160) is (E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine?
The canonical SMILES for (E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine is Cc1ccc(CSc2nncn2/N=C/C=C\c2ccccc2)cc1.
What is the InChIKey of (E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine?
The InChIKey is WMBVGLOIEJCCTN-LOXZBCLPSA-N. The full InChI is InChI=1S/C19H18N4S/c1-16-9-11-18(12-10-16)14-24-19-22-20-15-23(19)21-13-5-8-17-6-3-2-4-7-17/h2-13,15H,14H2,1H3/b8-5-,21-13+.
What are the key properties of (E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine?
(E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine has a molecular weight of 334.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,Z)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 2073160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).