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

C17H15ClN4OS — CID 6878978

IUPAC4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)cc1
InChIInChI=1S/C17H15ClN4OS/c1-2-23-14-9-7-12(8-10-14)16-20-21-17(24)22(16)19-11-13-5-3-4-6-15(13)18/h3-11H,2H2,1H3,(H,21,24)/b19-11+
InChIKeyKHGRYABMPVADRE-YBFXNURJSA-N
MW358.85 g/mol
LogP4.54
Rot. Bonds5

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

4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6878978) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6878978
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)cc1
InChIInChI=1S/C17H15ClN4OS/c1-2-23-14-9-7-12(8-10-14)16-20-21-17(24)22(16)19-11-13-5-3-4-6-15(13)18/h3-11H,2H2,1H3,(H,21,24)/b19-11+
InChIKeyKHGRYABMPVADRE-YBFXNURJSA-N
XLogP4.54
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
3-(4-chlorophenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860239
4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3723066
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6880511
4-[(2,3-dichlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1388004
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
3-(4-ethoxyphenyl)-4-(pyridin-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950819
3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878582
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
3-(4-chlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415188

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6878978) is 4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)cc1.
What is the InChIKey of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KHGRYABMPVADRE-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-2-23-14-9-7-12(8-10-14)16-20-21-17(24)22(16)19-11-13-5-3-4-6-15(13)18/h3-11H,2H2,1H3,(H,21,24)/b19-11+.
What are the key properties of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 358.85 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).