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

C17H15N5S — CID 6860017

IUPAC4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(=C/c1ccccc1)/C=N/n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C17H15N5S/c1-13(11-14-5-3-2-4-6-14)12-19-22-16(20-21-17(22)23)15-7-9-18-10-8-15/h2-12H,1H3,(H,21,23)/b13-11-,19-12+
InChIKeyUOWIBMOFVIKGGB-MDWFKHSNSA-N
MW321.41 g/mol
LogP3.94
Rot. Bonds4

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

4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6860017) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID6860017
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(=C/c1ccccc1)/C=N/n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C17H15N5S/c1-13(11-14-5-3-2-4-6-14)12-19-22-16(20-21-17(22)23)15-7-9-18-10-8-15/h2-12H,1H3,(H,21,23)/b13-11-,19-12+
InChIKeyUOWIBMOFVIKGGB-MDWFKHSNSA-N
XLogP3.94
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.94
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-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 6860017) is 4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CC(=C/c1ccccc1)/C=N/n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is UOWIBMOFVIKGGB-MDWFKHSNSA-N. The full InChI is InChI=1S/C17H15N5S/c1-13(11-14-5-3-2-4-6-14)12-19-22-16(20-21-17(22)23)15-7-9-18-10-8-15/h2-12H,1H3,(H,21,23)/b13-11-,19-12+.
What are the key properties of 4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 321.41 g/mol, XLogP of 3.94, 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-methyl-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).