4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C15H13ClN4O2S2 — CID 136874068

IUPAC4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc(Cl)c1O
InChIInChI=1S/C15H13ClN4O2S2/c1-22-12-6-9(5-11(16)14(12)21)8-17-20-13(18-19-15(20)23)7-10-3-2-4-24-10/h2-6,8,21H,7H2,1H3,(H,19,23)/b17-8-
InChIKeyQWFMOYUKUWOUME-IUXPMGMMSA-N
MW380.88 g/mol
LogP3.84
Rot. Bonds5

About 4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136874068) has the molecular formula C15H13ClN4O2S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID136874068
Molecular FormulaC15H13ClN4O2S2
Molecular Weight380.88 g/mol
Exact Mass380.02
IUPAC Name4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc(Cl)c1O
InChIInChI=1S/C15H13ClN4O2S2/c1-22-12-6-9(5-11(16)14(12)21)8-17-20-13(18-19-15(20)23)7-10-3-2-4-24-10/h2-6,8,21H,7H2,1H3,(H,19,23)/b17-8-
InChIKeyQWFMOYUKUWOUME-IUXPMGMMSA-N
XLogP3.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521066
4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521129
4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521139
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521092
3-benzyl-4-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873941
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521126
4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521089
4-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519944
4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 883335
3-butyl-4-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519835
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 136874072
4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520010

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 136874068) is 4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc(Cl)c1O.
What is the InChIKey of 4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QWFMOYUKUWOUME-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H13ClN4O2S2/c1-22-12-6-9(5-11(16)14(12)21)8-17-20-13(18-19-15(20)23)7-10-3-2-4-24-10/h2-6,8,21H,7H2,1H3,(H,19,23)/b17-8-.
What are the key properties of 4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 380.88 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136874068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).