4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C17H14ClN5O4S — CID 6221458

IUPAC4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2cn[nH]c2=S)cc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H14ClN5O4S/c1-26-15-4-2-11(8-20-22-10-19-21-17(22)28)6-12(15)9-27-16-5-3-13(23(24)25)7-14(16)18/h2-8,10H,9H2,1H3,(H,21,28)/b20-8-
InChIKeyYFDXWYRKSABDSH-ZBKNUEDVSA-N
MW419.85 g/mol
LogP3.97
Rot. Bonds7

About 4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6221458) has the molecular formula C17H14ClN5O4S and a molecular weight of 419.85 g/mol. Its IUPAC name is 4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6221458
Molecular FormulaC17H14ClN5O4S
Molecular Weight419.85 g/mol
Exact Mass419.05
IUPAC Name4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2cn[nH]c2=S)cc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H14ClN5O4S/c1-26-15-4-2-11(8-20-22-10-19-21-17(22)28)6-12(15)9-27-16-5-3-13(23(24)25)7-14(16)18/h2-8,10H,9H2,1H3,(H,21,28)/b20-8-
InChIKeyYFDXWYRKSABDSH-ZBKNUEDVSA-N
XLogP3.97
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866599
4-[(Z)-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6314004
4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211294
4-[(Z)-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211456
4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776092
4-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866499
4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581101
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288010
4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1177400
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574
4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5450791
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 19548719

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6221458) is 4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2cn[nH]c2=S)cc1COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YFDXWYRKSABDSH-ZBKNUEDVSA-N. The full InChI is InChI=1S/C17H14ClN5O4S/c1-26-15-4-2-11(8-20-22-10-19-21-17(22)28)6-12(15)9-27-16-5-3-13(23(24)25)7-14(16)18/h2-8,10H,9H2,1H3,(H,21,28)/b20-8-.
What are the key properties of 4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 419.85 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6221458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).