(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine

C22H26N4O3S — CID 110521914

IUPAC(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N\n2c(SC)nnc2C(C)C)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C22H26N4O3S/c1-15(2)21-24-25-22(30-5)26(21)23-13-17-11-18(27-3)20(19(12-17)28-4)29-14-16-9-7-6-8-10-16/h6-13,15H,14H2,1-5H3/b23-13-
InChIKeyRKCRFPMOQFUUOD-QRVIBDJDSA-N
MW426.54 g/mol
LogP4.60
Rot. Bonds9

About (Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521914) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
PubChem CID110521914
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N\n2c(SC)nnc2C(C)C)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C22H26N4O3S/c1-15(2)21-24-25-22(30-5)26(21)23-13-17-11-18(27-3)20(19(12-17)28-4)29-14-16-9-7-6-8-10-16/h6-13,15H,14H2,1-5H3/b23-13-
InChIKeyRKCRFPMOQFUUOD-QRVIBDJDSA-N
XLogP4.60
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519286
(Z)-1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521985
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522295
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709
(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522062
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521484
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522002
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 4283687
(Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521971
(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-phenyl-1,2,4-triazol-4-yl)methanimine
CID 9398219
(Z)-1-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522370
(Z)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)-1-pyridin-2-ylmethanimine
CID 110522095

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine (CID 110521914) is (Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine is COc1cc(/C=N\n2c(SC)nnc2C(C)C)cc(OC)c1OCc1ccccc1.
What is the InChIKey of (Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is RKCRFPMOQFUUOD-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15(2)21-24-25-22(30-5)26(21)23-13-17-11-18(27-3)20(19(12-17)28-4)29-14-16-9-7-6-8-10-16/h6-13,15H,14H2,1-5H3/b23-13-.
What are the key properties of (Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 426.54 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).