5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

C17H15ClN4O2S — CID 1298962

IUPAC5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCOc1cc(C=Nn2c(SC)nnc2-c2ccccc2)c(Cl)cc1O
InChIInChI=1S/C17H15ClN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3
InChIKeyCYSVTPLAYHBIJS-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.92
Rot. Bonds5

About 5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol (PubChem CID 1298962) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
PubChem CID1298962
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCOc1cc(C=Nn2c(SC)nnc2-c2ccccc2)c(Cl)cc1O
InChIInChI=1S/C17H15ClN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3
InChIKeyCYSVTPLAYHBIJS-UHFFFAOYSA-N
XLogP3.92
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6894640
1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 45115168
(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6859997
[4-[4-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl] 3-(tert-butyldisulfanyl)-2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]propanoate
CID 166110635
(E)-N-(3,5-diphenyl-1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 11647302
(Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521624
4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 135913121
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine
CID 7710659
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2,4,5-trimethoxyphenyl)methanimine
CID 110521819
(Z)-1-(2,4-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522426
(Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521657

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The IUPAC name of 5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol (CID 1298962) is 5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol.
What is the SMILES notation for 5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The canonical SMILES for 5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol is COc1cc(C=Nn2c(SC)nnc2-c2ccccc2)c(Cl)cc1O.
What is the InChIKey of 5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The InChIKey is CYSVTPLAYHBIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3.
What are the key properties of 5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol has a molecular weight of 374.85 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol is sourced from PubChem (CID 1298962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).