4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

C17H14ClN5O3S — CID 6878714

IUPAC4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C17H14ClN5O3S/c1-2-26-14-5-3-4-11(9-14)16-20-21-17(27)22(16)19-10-12-8-13(23(24)25)6-7-15(12)18/h3-10H,2H2,1H3,(H,21,27)/b19-10+
InChIKeyIOVCJYKSGLHSAX-VXLYETTFSA-N
MW403.85 g/mol
LogP4.45
Rot. Bonds6

About 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6878714) has the molecular formula C17H14ClN5O3S and a molecular weight of 403.85 g/mol. Its IUPAC name is 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6878714
Molecular FormulaC17H14ClN5O3S
Molecular Weight403.85 g/mol
Exact Mass403.05
IUPAC Name4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C17H14ClN5O3S/c1-2-26-14-5-3-4-11(9-14)16-20-21-17(27)22(16)19-10-12-8-13(23(24)25)6-7-15(12)18/h3-10H,2H2,1H3,(H,21,27)/b19-10+
InChIKeyIOVCJYKSGLHSAX-VXLYETTFSA-N
XLogP4.45
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6878714) is 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IOVCJYKSGLHSAX-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14ClN5O3S/c1-2-26-14-5-3-4-11(9-14)16-20-21-17(27)22(16)19-10-12-8-13(23(24)25)6-7-15(12)18/h3-10H,2H2,1H3,(H,21,27)/b19-10+.
What are the key properties of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 403.85 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).