4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C19H19ClN4O2S — CID 110520327

IUPAC4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCC
InChIInChI=1S/C19H19ClN4O2S/c1-3-25-16-11-13(10-15(20)17(16)26-4-2)12-21-24-18(22-23-19(24)27)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,23,27)/b21-12-
InChIKeyGEYAGBXGMAHLJU-MTJSOVHGSA-N
MW402.91 g/mol
LogP4.94
Rot. Bonds7

About 4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 110520327) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID110520327
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCC
InChIInChI=1S/C19H19ClN4O2S/c1-3-25-16-11-13(10-15(20)17(16)26-4-2)12-21-24-18(22-23-19(24)27)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,23,27)/b21-12-
InChIKeyGEYAGBXGMAHLJU-MTJSOVHGSA-N
XLogP4.94
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519346
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519767
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520304
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520280
4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126058356
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519996
4-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520282
4-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126065855
4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126062943
4-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126064780

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 110520327) is 4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCC.
What is the InChIKey of 4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GEYAGBXGMAHLJU-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-3-25-16-11-13(10-15(20)17(16)26-4-2)12-21-24-18(22-23-19(24)27)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,23,27)/b21-12-.
What are the key properties of 4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 402.91 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).