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

C11H10Cl2N4S — CID 110521657

IUPAC(Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nnc(C)n1/N=C\c1cccc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2N4S/c1-7-15-16-11(18-2)17(7)14-6-8-4-3-5-9(12)10(8)13/h3-6H,1-2H3/b14-6-
InChIKeySUPCVQCVKMYGJD-NSIKDUERSA-N
MW301.20 g/mol
LogP3.50
Rot. Bonds3

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

(Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521657) has the molecular formula C11H10Cl2N4S and a molecular weight of 301.20 g/mol. Its IUPAC name is (Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID110521657
Molecular FormulaC11H10Cl2N4S
Molecular Weight301.20 g/mol
Exact Mass300.00
IUPAC Name(Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nnc(C)n1/N=C\c1cccc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2N4S/c1-7-15-16-11(18-2)17(7)14-6-8-4-3-5-9(12)10(8)13/h3-6H,1-2H3/b14-6-
InChIKeySUPCVQCVKMYGJD-NSIKDUERSA-N
XLogP3.50
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dichlorophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 3348065
(Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521624
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
(Z)-1-(4-fluorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521680
(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 110521521
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521595
(E)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588921
1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 45115168
4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1388004
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(2-methylphenyl)methanimine
CID 4712834
(Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 42620657
(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998592

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 110521657) is (Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CSc1nnc(C)n1/N=C\c1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is SUPCVQCVKMYGJD-NSIKDUERSA-N. The full InChI is InChI=1S/C11H10Cl2N4S/c1-7-15-16-11(18-2)17(7)14-6-8-4-3-5-9(12)10(8)13/h3-6H,1-2H3/b14-6-.
What are the key properties of (Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 301.20 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).