4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C14H11FN4OS — CID 6898415

IUPAC4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C14H11FN4OS/c1-9-17-18-14(21)19(9)16-8-12-6-7-13(20-12)10-2-4-11(15)5-3-10/h2-8H,1H3,(H,18,21)/b16-8+
InChIKeyHIHFJIIAAUBFFG-LZYBPNLTSA-N
MW302.33 g/mol
LogP3.53
Rot. Bonds3

About 4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 6898415) has the molecular formula C14H11FN4OS and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID6898415
Molecular FormulaC14H11FN4OS
Molecular Weight302.33 g/mol
Exact Mass302.06
IUPAC Name4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C14H11FN4OS/c1-9-17-18-14(21)19(9)16-8-12-6-7-13(20-12)10-2-4-11(15)5-3-10/h2-8H,1H3,(H,18,21)/b16-8+
InChIKeyHIHFJIIAAUBFFG-LZYBPNLTSA-N
XLogP3.53
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.53
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)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 6898415) is 4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of 4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HIHFJIIAAUBFFG-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11FN4OS/c1-9-17-18-14(21)19(9)16-8-12-6-7-13(20-12)10-2-4-11(15)5-3-10/h2-8H,1H3,(H,18,21)/b16-8+.
What are the key properties of 4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 302.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6898415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).