3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C18H14Cl2N4OS — CID 6866993

IUPAC3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C18H14Cl2N4OS/c1-25-16-7-3-2-5-12(16)6-4-10-21-24-17(22-23-18(24)26)14-9-8-13(19)11-15(14)20/h2-11H,1H3,(H,23,26)/b6-4+,21-10+
InChIKeyAGLSTAVNMVELAE-RQVUTRMESA-N
MW405.31 g/mol
LogP5.47
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6866993) has the molecular formula C18H14Cl2N4OS and a molecular weight of 405.31 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6866993
Molecular FormulaC18H14Cl2N4OS
Molecular Weight405.31 g/mol
Exact Mass404.03
IUPAC Name3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=C/C=N/n1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C18H14Cl2N4OS/c1-25-16-7-3-2-5-12(16)6-4-10-21-24-17(22-23-18(24)26)14-9-8-13(19)11-15(14)20/h2-11H,1H3,(H,23,26)/b6-4+,21-10+
InChIKeyAGLSTAVNMVELAE-RQVUTRMESA-N
XLogP5.47
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.47
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 3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6866993) is 3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=C/C=N/n1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is AGLSTAVNMVELAE-RQVUTRMESA-N. The full InChI is InChI=1S/C18H14Cl2N4OS/c1-25-16-7-3-2-5-12(16)6-4-10-21-24-17(22-23-18(24)26)14-9-8-13(19)11-15(14)20/h2-11H,1H3,(H,23,26)/b6-4+,21-10+.
What are the key properties of 3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 405.31 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6866993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).