4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C18H15ClN4OS — CID 6888371

IUPAC4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1/N=C/C(Cl)=C/c1ccccc1
InChIInChI=1S/C18H15ClN4OS/c19-15(11-14-7-3-1-4-8-14)12-20-23-17(21-22-18(23)25)13-24-16-9-5-2-6-10-16/h1-12H,13H2,(H,22,25)/b15-11-,20-12+
InChIKeyBETBXBZZWDBHFR-JABDDIKQSA-N
MW370.87 g/mol
LogP4.63
Rot. Bonds6

About 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6888371) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6888371
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1/N=C/C(Cl)=C/c1ccccc1
InChIInChI=1S/C18H15ClN4OS/c19-15(11-14-7-3-1-4-8-14)12-20-23-17(21-22-18(23)25)13-24-16-9-5-2-6-10-16/h1-12H,13H2,(H,22,25)/b15-11-,20-12+
InChIKeyBETBXBZZWDBHFR-JABDDIKQSA-N
XLogP4.63
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.63
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)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 6888371) is 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccccc2)n1/N=C/C(Cl)=C/c1ccccc1.
What is the InChIKey of 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BETBXBZZWDBHFR-JABDDIKQSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c19-15(11-14-7-3-1-4-8-14)12-20-23-17(21-22-18(23)25)13-24-16-9-5-2-6-10-16/h1-12H,13H2,(H,22,25)/b15-11-,20-12+.
What are the key properties of 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 370.87 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6888371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).