4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C16H13ClN4OS — CID 3607290

IUPAC4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C16H13ClN4OS/c1-10-2-4-11(5-3-10)15-19-20-16(23)21(15)18-9-12-8-13(17)6-7-14(12)22/h2-9,22H,1H3,(H,20,23)
InChIKeyKEJKKPROIVMIRV-UHFFFAOYSA-N
MW344.83 g/mol
LogP4.16
Rot. Bonds3

About 4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3607290) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3607290
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C16H13ClN4OS/c1-10-2-4-11(5-3-10)15-19-20-16(23)21(15)18-9-12-8-13(17)6-7-14(12)22/h2-9,22H,1H3,(H,20,23)
InChIKeyKEJKKPROIVMIRV-UHFFFAOYSA-N
XLogP4.16
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 1389832
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 135650865
4-[(3,4-dihydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 885335
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135838525
3-(4-chlorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135676189
4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1388004
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630379
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135838484
3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136899008
3-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418123

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 3607290) is 4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Cl)ccc2O)cc1.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KEJKKPROIVMIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-10-2-4-11(5-3-10)15-19-20-16(23)21(15)18-9-12-8-13(17)6-7-14(12)22/h2-9,22H,1H3,(H,20,23).
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 344.83 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3607290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).