(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine

C20H21ClN4O2S — CID 7728706

IUPAC(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
SMILESCOc1cc(/C=N\n2cnnc2SCc2ccc(Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C20H21ClN4O2S/c1-14(2)27-18-9-6-16(10-19(18)26-3)11-23-25-13-22-24-20(25)28-12-15-4-7-17(21)8-5-15/h4-11,13-14H,12H2,1-3H3/b23-11-
InChIKeyPBLVYLPOKHRMNK-KSEXSDGBSA-N
MW416.93 g/mol
LogP4.90
Rot. Bonds8

About (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine

(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine (PubChem CID 7728706) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
PubChem CID7728706
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
SMILESCOc1cc(/C=N\n2cnnc2SCc2ccc(Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C20H21ClN4O2S/c1-14(2)27-18-9-6-16(10-19(18)26-3)11-23-25-13-22-24-20(25)28-12-15-4-7-17(21)8-5-15/h4-11,13-14H,12H2,1-3H3/b23-11-
InChIKeyPBLVYLPOKHRMNK-KSEXSDGBSA-N
XLogP4.90
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2-methylpropoxy)phenyl]methanimine
CID 43024405
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
CID 7574933
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine
CID 7574946
1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 873436
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine
CID 20998513
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenol
CID 136801945
(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6859667
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 7574931
(E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 20998082
(Z)-1-(3-chlorophenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398702
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398704
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine
CID 20998661

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine?
The IUPAC name of (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine (CID 7728706) is (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine?
The canonical SMILES for (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine is COc1cc(/C=N\n2cnnc2SCc2ccc(Cl)cc2)ccc1OC(C)C.
What is the InChIKey of (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine?
The InChIKey is PBLVYLPOKHRMNK-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-14(2)27-18-9-6-16(10-19(18)26-3)11-23-25-13-22-24-20(25)28-12-15-4-7-17(21)8-5-15/h4-11,13-14H,12H2,1-3H3/b23-11-.
What are the key properties of (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine?
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine has a molecular weight of 416.93 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine is sourced from PubChem (CID 7728706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).