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

C16H12Cl2N4OS — CID 6863328

IUPAC4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N4OS/c17-13-7-6-11(8-14(13)18)9-19-22-15(20-21-16(22)24)10-23-12-4-2-1-3-5-12/h1-9H,10H2,(H,21,24)/b19-9+
InChIKeyQXNSOMYTOBHFNR-DJKKODMXSA-N
MW379.27 g/mol
LogP4.71
Rot. Bonds5

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

4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6863328) has the molecular formula C16H12Cl2N4OS and a molecular weight of 379.27 g/mol. Its IUPAC name is 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6863328
Molecular FormulaC16H12Cl2N4OS
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC Name4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N4OS/c17-13-7-6-11(8-14(13)18)9-19-22-15(20-21-16(22)24)10-23-12-4-2-1-3-5-12/h1-9H,10H2,(H,21,24)/b19-9+
InChIKeyQXNSOMYTOBHFNR-DJKKODMXSA-N
XLogP4.71
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 6863328) is 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccccc2)n1/N=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QXNSOMYTOBHFNR-DJKKODMXSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS/c17-13-7-6-11(8-14(13)18)9-19-22-15(20-21-16(22)24)10-23-12-4-2-1-3-5-12/h1-9H,10H2,(H,21,24)/b19-9+.
What are the key properties of 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 379.27 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6863328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).