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

C15H11ClN4OS — CID 6859360

IUPAC4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C/C(Cl)=C/c1ccccc1
InChIInChI=1S/C15H11ClN4OS/c16-12(9-11-5-2-1-3-6-11)10-17-20-14(18-19-15(20)22)13-7-4-8-21-13/h1-10H,(H,19,22)/b12-9-,17-10+
InChIKeyDFPYIYOVIRULML-CVRKYSSXSA-N
MW330.80 g/mol
LogP4.31
Rot. Bonds4

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

4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6859360) has the molecular formula C15H11ClN4OS and a molecular weight of 330.80 g/mol. Its IUPAC name is 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6859360
Molecular FormulaC15H11ClN4OS
Molecular Weight330.80 g/mol
Exact Mass330.03
IUPAC Name4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C/C(Cl)=C/c1ccccc1
InChIInChI=1S/C15H11ClN4OS/c16-12(9-11-5-2-1-3-6-11)10-17-20-14(18-19-15(20)22)13-7-4-8-21-13/h1-10H,(H,19,22)/b12-9-,17-10+
InChIKeyDFPYIYOVIRULML-CVRKYSSXSA-N
XLogP4.31
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 54.31
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-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 6859360) is 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1/N=C/C(Cl)=C/c1ccccc1.
What is the InChIKey of 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DFPYIYOVIRULML-CVRKYSSXSA-N. The full InChI is InChI=1S/C15H11ClN4OS/c16-12(9-11-5-2-1-3-6-11)10-17-20-14(18-19-15(20)22)13-7-4-8-21-13/h1-10H,(H,19,22)/b12-9-,17-10+.
What are the key properties of 4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 330.80 g/mol, XLogP of 4.31, 4 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-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).