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

C14H11N5OS — CID 6866495

IUPAC4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1/N=C/C=C/c1ccco1
InChIInChI=1S/C14H11N5OS/c21-14-18-17-13(11-5-8-15-9-6-11)19(14)16-7-1-3-12-4-2-10-20-12/h1-10H,(H,18,21)/b3-1+,16-7+
InChIKeyMUSJFLNMBQBELM-JLALNBPMSA-N
MW297.34 g/mol
LogP3.14
Rot. Bonds4

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

4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6866495) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID6866495
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1/N=C/C=C/c1ccco1
InChIInChI=1S/C14H11N5OS/c21-14-18-17-13(11-5-8-15-9-6-11)19(14)16-7-1-3-12-4-2-10-20-12/h1-10H,(H,18,21)/b3-1+,16-7+
InChIKeyMUSJFLNMBQBELM-JLALNBPMSA-N
XLogP3.14
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 6866495) is 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-3-(furan-2-yl)prop-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/c1ccco1.
What is the InChIKey of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MUSJFLNMBQBELM-JLALNBPMSA-N. The full InChI is InChI=1S/C14H11N5OS/c21-14-18-17-13(11-5-8-15-9-6-11)19(14)16-7-1-3-12-4-2-10-20-12/h1-10H,(H,18,21)/b3-1+,16-7+.
What are the key properties of 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 297.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6866495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).