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

C15H18Cl2N4O2S — CID 110522034

IUPAC(Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1c(Cl)cc(/C=N\n2c(SC)nnc2C(C)C)c(OC)c1Cl
InChIInChI=1S/C15H18Cl2N4O2S/c1-8(2)14-19-20-15(24-5)21(14)18-7-9-6-10(16)13(23-4)11(17)12(9)22-3/h6-8H,1-5H3/b18-7-
InChIKeyQNXMACBLRUPAMY-WSVATBPTSA-N
MW389.31 g/mol
LogP4.33
Rot. Bonds6

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

(Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110522034) has the molecular formula C15H18Cl2N4O2S and a molecular weight of 389.31 g/mol. Its IUPAC name is (Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
PubChem CID110522034
Molecular FormulaC15H18Cl2N4O2S
Molecular Weight389.31 g/mol
Exact Mass388.05
IUPAC Name(Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1c(Cl)cc(/C=N\n2c(SC)nnc2C(C)C)c(OC)c1Cl
InChIInChI=1S/C15H18Cl2N4O2S/c1-8(2)14-19-20-15(24-5)21(14)18-7-9-6-10(16)13(23-4)11(17)12(9)22-3/h6-8H,1-5H3/b18-7-
InChIKeyQNXMACBLRUPAMY-WSVATBPTSA-N
XLogP4.33
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.33
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)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6894640
(Z)-1-(4-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522097
(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-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521914
(Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521624
(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-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522062
(Z)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)-1-pyridin-2-ylmethanimine
CID 110522095
(Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521575
4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 136874189
(Z)-1-(4-butoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521957
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522002

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine (CID 110522034) is (Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine is COc1c(Cl)cc(/C=N\n2c(SC)nnc2C(C)C)c(OC)c1Cl.
What is the InChIKey of (Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is QNXMACBLRUPAMY-WSVATBPTSA-N. The full InChI is InChI=1S/C15H18Cl2N4O2S/c1-8(2)14-19-20-15(24-5)21(14)18-7-9-6-10(16)13(23-4)11(17)12(9)22-3/h6-8H,1-5H3/b18-7-.
What are the key properties of (Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 389.31 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110522034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).