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

C16H13N5S — CID 6884927

IUPAC4-[(E)-[(E)-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=C/c1ccccc1
InChIInChI=1S/C16H13N5S/c22-16-20-19-15(14-8-11-17-12-9-14)21(16)18-10-4-7-13-5-2-1-3-6-13/h1-12H,(H,20,22)/b7-4+,18-10+
InChIKeyXPCVKPLZXWOVOT-UOMISXDJSA-N
MW307.38 g/mol
LogP3.55
Rot. Bonds4

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

4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6884927) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID6884927
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name4-[(E)-[(E)-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=C/c1ccccc1
InChIInChI=1S/C16H13N5S/c22-16-20-19-15(14-8-11-17-12-9-14)21(16)18-10-4-7-13-5-2-1-3-6-13/h1-12H,(H,20,22)/b7-4+,18-10+
InChIKeyXPCVKPLZXWOVOT-UOMISXDJSA-N
XLogP3.55
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.55
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)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 6884927) is 4-[(E)-[(E)-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)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-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=C/c1ccccc1.
What is the InChIKey of 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XPCVKPLZXWOVOT-UOMISXDJSA-N. The full InChI is InChI=1S/C16H13N5S/c22-16-20-19-15(14-8-11-17-12-9-14)21(16)18-10-4-7-13-5-2-1-3-6-13/h1-12H,(H,20,22)/b7-4+,18-10+.
What are the key properties of 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 307.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6884927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).