4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile

C19H14ClF2N5O2S — CID 19580965

IUPAC4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile
SMILESCOc1ccc(/C=N/n2c(C(F)(F)Cl)n[nH]c2=S)cc1COc1ccc(C#N)cc1
InChIInChI=1S/C19H14ClF2N5O2S/c1-28-16-7-4-13(10-24-27-17(19(20,21)22)25-26-18(27)30)8-14(16)11-29-15-5-2-12(9-23)3-6-15/h2-8,10H,11H2,1H3,(H,26,30)/b24-10+
InChIKeyMKLGPSJZJULTAQ-YSURURNPSA-N
MW449.87 g/mol
LogP4.57
Rot. Bonds7

About 4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile

4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile (PubChem CID 19580965) has the molecular formula C19H14ClF2N5O2S and a molecular weight of 449.87 g/mol. Its IUPAC name is 4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile
PubChem CID19580965
Molecular FormulaC19H14ClF2N5O2S
Molecular Weight449.87 g/mol
Exact Mass449.05
IUPAC Name4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile
SMILESCOc1ccc(/C=N/n2c(C(F)(F)Cl)n[nH]c2=S)cc1COc1ccc(C#N)cc1
InChIInChI=1S/C19H14ClF2N5O2S/c1-28-16-7-4-13(10-24-27-17(19(20,21)22)25-26-18(27)30)8-14(16)11-29-15-5-2-12(9-23)3-6-15/h2-8,10H,11H2,1H3,(H,26,30)/b24-10+
InChIKeyMKLGPSJZJULTAQ-YSURURNPSA-N
XLogP4.57
TPSA88.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866491
4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4866618
4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211455
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
4-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866499
4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581101
4-[(Z)-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211456
4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776092
3-tert-butyl-4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411791
4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
CID 6905568
(Z)-1-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine
CID 5414922

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile?
The IUPAC name of 4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile (CID 19580965) is 4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile is COc1ccc(/C=N/n2c(C(F)(F)Cl)n[nH]c2=S)cc1COc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile?
The InChIKey is MKLGPSJZJULTAQ-YSURURNPSA-N. The full InChI is InChI=1S/C19H14ClF2N5O2S/c1-28-16-7-4-13(10-24-27-17(19(20,21)22)25-26-18(27)30)8-14(16)11-29-15-5-2-12(9-23)3-6-15/h2-8,10H,11H2,1H3,(H,26,30)/b24-10+.
What are the key properties of 4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile?
4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile has a molecular weight of 449.87 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile is sourced from PubChem (CID 19580965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).