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

C16H12ClN5S — CID 6866314

IUPAC4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1/N=C/C(Cl)=C\c1ccccc1
InChIInChI=1S/C16H12ClN5S/c17-14(10-12-4-2-1-3-5-12)11-19-22-15(20-21-16(22)23)13-6-8-18-9-7-13/h1-11H,(H,21,23)/b14-10+,19-11+
InChIKeyQDXDXUOBWLLQTF-KMKPNOTNSA-N
MW341.83 g/mol
LogP4.12
Rot. Bonds4

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

4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6866314) has the molecular formula C16H12ClN5S and a molecular weight of 341.83 g/mol. Its IUPAC name is 4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID6866314
Molecular FormulaC16H12ClN5S
Molecular Weight341.83 g/mol
Exact Mass341.05
IUPAC Name4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1/N=C/C(Cl)=C\c1ccccc1
InChIInChI=1S/C16H12ClN5S/c17-14(10-12-4-2-1-3-5-12)11-19-22-15(20-21-16(22)23)13-6-8-18-9-7-13/h1-11H,(H,21,23)/b14-10+,19-11+
InChIKeyQDXDXUOBWLLQTF-KMKPNOTNSA-N
XLogP4.12
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.83
LogP ≤ 54.12
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)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 6866314) is 4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1/N=C/C(Cl)=C\c1ccccc1.
What is the InChIKey of 4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QDXDXUOBWLLQTF-KMKPNOTNSA-N. The full InChI is InChI=1S/C16H12ClN5S/c17-14(10-12-4-2-1-3-5-12)11-19-22-15(20-21-16(22)23)13-6-8-18-9-7-13/h1-11H,(H,21,23)/b14-10+,19-11+.
What are the key properties of 4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 341.83 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6866314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).