(Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C14H17ClN4O2S — CID 110521575

IUPAC(Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCOc1cc(/C=N\n2c(C)nnc2SC)cc(Cl)c1OC
InChIInChI=1S/C14H17ClN4O2S/c1-5-21-12-7-10(6-11(15)13(12)20-3)8-16-19-9(2)17-18-14(19)22-4/h6-8H,5H2,1-4H3/b16-8-
InChIKeyVBKWZBMUCUBFRX-PXNMLYILSA-N
MW340.84 g/mol
LogP3.25
Rot. Bonds6

About (Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521575) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is (Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID110521575
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name(Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCOc1cc(/C=N\n2c(C)nnc2SC)cc(Cl)c1OC
InChIInChI=1S/C14H17ClN4O2S/c1-5-21-12-7-10(6-11(15)13(12)20-3)8-16-19-9(2)17-18-14(19)22-4/h6-8H,5H2,1-4H3/b16-8-
InChIKeyVBKWZBMUCUBFRX-PXNMLYILSA-N
XLogP3.25
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 53.25
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

(Z)-1-(3-bromo-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521573
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521484
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521595
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507862
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521580
(Z)-1-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522370
(NZ)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 5412015
(Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521624
(Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521823
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
6-methyl-3-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 23881510
4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 110521575) is (Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCOc1cc(/C=N\n2c(C)nnc2SC)cc(Cl)c1OC.
What is the InChIKey of (Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is VBKWZBMUCUBFRX-PXNMLYILSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-5-21-12-7-10(6-11(15)13(12)20-3)8-16-19-9(2)17-18-14(19)22-4/h6-8H,5H2,1-4H3/b16-8-.
What are the key properties of (Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 340.84 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).