1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C18H18N4OS — CID 3254716

IUPAC1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(SCCOc2ccccc2C=Nn2cnnc2)cc1
InChIInChI=1S/C18H18N4OS/c1-15-6-8-17(9-7-15)24-11-10-23-18-5-3-2-4-16(18)12-21-22-13-19-20-14-22/h2-9,12-14H,10-11H2,1H3
InChIKeyGYUJGBWBWAHLIZ-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.64
Rot. Bonds7

About 1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 3254716) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID3254716
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(SCCOc2ccccc2C=Nn2cnnc2)cc1
InChIInChI=1S/C18H18N4OS/c1-15-6-8-17(9-7-15)24-11-10-23-18-5-3-2-4-16(18)12-21-22-13-19-20-14-22/h2-9,12-14H,10-11H2,1H3
InChIKeyGYUJGBWBWAHLIZ-UHFFFAOYSA-N
XLogP3.64
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3598940
(Z)-1-[2-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 112537955
1-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2226105
(E)-1-[2-(2-methylpropoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 124605391
1-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2274500
2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate
CID 4109780
(E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5349484
1-[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2241166
(Z)-1-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7728533
5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one
CID 159223173
1-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2275373
1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2270840

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 3254716) is 1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccc(SCCOc2ccccc2C=Nn2cnnc2)cc1.
What is the InChIKey of 1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is GYUJGBWBWAHLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-15-6-8-17(9-7-15)24-11-10-23-18-5-3-2-4-16(18)12-21-22-13-19-20-14-22/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 338.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 3254716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).