(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine

C13H16N4S — CID 110521798

IUPAC(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
SMILESCCc1nnc(SC)n1/N=C\c1cccc(C)c1
InChIInChI=1S/C13H16N4S/c1-4-12-15-16-13(18-3)17(12)14-9-11-7-5-6-10(2)8-11/h5-9H,4H2,1-3H3/b14-9-
InChIKeyKHMKBAFBAMNOGH-ZROIWOOFSA-N
MW260.37 g/mol
LogP2.75
Rot. Bonds4

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

(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine (PubChem CID 110521798) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
PubChem CID110521798
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
SMILESCCc1nnc(SC)n1/N=C\c1cccc(C)c1
InChIInChI=1S/C13H16N4S/c1-4-12-15-16-13(18-3)17(12)14-9-11-7-5-6-10(2)8-11/h5-9H,4H2,1-3H3/b14-9-
InChIKeyKHMKBAFBAMNOGH-ZROIWOOFSA-N
XLogP2.75
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.75
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

(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-propan-2-yloxyphenyl)methanimine
CID 110521758
4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol
CID 136874173
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-thiophen-2-ylmethanimine
CID 110521876
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 110521878
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
CID 761592
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521803
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709
(Z)-1-(3-bromophenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522436
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2,4,5-trimethoxyphenyl)methanimine
CID 110521819
(Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521823
(Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521707
2,4-dibromo-6-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,3-diol
CID 136874160

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine?
The IUPAC name of (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine (CID 110521798) is (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine.
What is the SMILES notation for (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine?
The canonical SMILES for (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine is CCc1nnc(SC)n1/N=C\c1cccc(C)c1.
What is the InChIKey of (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine?
The InChIKey is KHMKBAFBAMNOGH-ZROIWOOFSA-N. The full InChI is InChI=1S/C13H16N4S/c1-4-12-15-16-13(18-3)17(12)14-9-11-7-5-6-10(2)8-11/h5-9H,4H2,1-3H3/b14-9-.
What are the key properties of (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine?
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine has a molecular weight of 260.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine is sourced from PubChem (CID 110521798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).