4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol

C12H14N4O2S — CID 136874173

IUPAC4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol
SMILESCCc1nnc(SC)n1/N=C\c1ccc(O)c(O)c1
InChIInChI=1S/C12H14N4O2S/c1-3-11-14-15-12(19-2)16(11)13-7-8-4-5-9(17)10(18)6-8/h4-7,17-18H,3H2,1-2H3/b13-7-
InChIKeyICFDJRWQOXZLKV-QPEQYQDCSA-N
MW278.34 g/mol
LogP1.86
Rot. Bonds4

About 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol

4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol (PubChem CID 136874173) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol
PubChem CID136874173
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol
SMILESCCc1nnc(SC)n1/N=C\c1ccc(O)c(O)c1
InChIInChI=1S/C12H14N4O2S/c1-3-11-14-15-12(19-2)16(11)13-7-8-4-5-9(17)10(18)6-8/h4-7,17-18H,3H2,1-2H3/b13-7-
InChIKeyICFDJRWQOXZLKV-QPEQYQDCSA-N
XLogP1.86
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
CID 110521798
(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-propan-2-yloxyphenyl)methanimine
CID 110521758
2,4-dibromo-6-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,3-diol
CID 136874160
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709
(Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521800
(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
(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
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786789
4-[(Z)-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136874144

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol (CID 136874173) is 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol is CCc1nnc(SC)n1/N=C\c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is ICFDJRWQOXZLKV-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-11-14-15-12(19-2)16(11)13-7-8-4-5-9(17)10(18)6-8/h4-7,17-18H,3H2,1-2H3/b13-7-.
What are the key properties of 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol?
4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 278.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 136874173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).