4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C15H13ClN4OS — CID 6520413

IUPAC4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C\c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C15H13ClN4OS/c1-2-14-18-19-15(22)20(14)17-9-10-7-8-13(21-10)11-5-3-4-6-12(11)16/h3-9H,2H2,1H3,(H,19,22)/b17-9-
InChIKeyLCZLHXVKJUGTLY-MFOYZWKCSA-N
MW332.82 g/mol
LogP4.30
Rot. Bonds4

About 4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 6520413) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID6520413
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C\c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C15H13ClN4OS/c1-2-14-18-19-15(22)20(14)17-9-10-7-8-13(21-10)11-5-3-4-6-12(11)16/h3-9H,2H2,1H3,(H,19,22)/b17-9-
InChIKeyLCZLHXVKJUGTLY-MFOYZWKCSA-N
XLogP4.30
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 54.30
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-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 6520413) is 4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C\c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of 4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LCZLHXVKJUGTLY-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c1-2-14-18-19-15(22)20(14)17-9-10-7-8-13(21-10)11-5-3-4-6-12(11)16/h3-9H,2H2,1H3,(H,19,22)/b17-9-.
What are the key properties of 4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 332.82 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6520413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).