4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

C20H22ClN5OS — CID 6520418

IUPAC4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCCCC2)c(=S)n1/N=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H22ClN5OS/c1-15-23-25(14-24-11-3-2-4-12-24)20(28)26(15)22-13-18-9-10-19(27-18)16-5-7-17(21)8-6-16/h5-10,13H,2-4,11-12,14H2,1H3/b22-13-
InChIKeyFTROCYMSHFJYIR-XKZIYDEJSA-N
MW415.95 g/mol
LogP4.96
Rot. Bonds5

About 4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 6520418) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is 4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID6520418
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCCCC2)c(=S)n1/N=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H22ClN5OS/c1-15-23-25(14-24-11-3-2-4-12-24)20(28)26(15)22-13-18-9-10-19(27-18)16-5-7-17(21)8-6-16/h5-10,13H,2-4,11-12,14H2,1H3/b22-13-
InChIKeyFTROCYMSHFJYIR-XKZIYDEJSA-N
XLogP4.96
TPSA51.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 6520418) is 4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is Cc1nn(CN2CCCCC2)c(=S)n1/N=C\c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is FTROCYMSHFJYIR-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-15-23-25(14-24-11-3-2-4-12-24)20(28)26(15)22-13-18-9-10-19(27-18)16-5-7-17(21)8-6-16/h5-10,13H,2-4,11-12,14H2,1H3/b22-13-.
What are the key properties of 4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 415.95 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 6520418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).