3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C14H11ClN4OS — CID 6859066

IUPAC3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)o1
InChIInChI=1S/C14H11ClN4OS/c1-9-5-6-12(20-9)8-16-19-13(17-18-14(19)21)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,18,21)/b16-8+
InChIKeyZEMFQZVLHKAFSP-LZYBPNLTSA-N
MW318.79 g/mol
LogP4.04
Rot. Bonds3

About 3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859066) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859066
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)o1
InChIInChI=1S/C14H11ClN4OS/c1-9-5-6-12(20-9)8-16-19-13(17-18-14(19)21)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,18,21)/b16-8+
InChIKeyZEMFQZVLHKAFSP-LZYBPNLTSA-N
XLogP4.04
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 54.04
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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Related Compounds

4-((2-CL-3-Phenyl-2-propenylidene)amino)-5-(2-furyl)-4H-1,2,4-triazole-3-thiol
CID 6859360
4-((3-(2-Furyl)-2-propenylidene)amino)-5-(3-ME-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6879304
4-((2-Furylmethylene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879730
3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858351
3-(2-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6878972
4-(((5-ME-2-Furyl)methylene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6878394
3-(4-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859328
4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 6861246
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6864507
3-(3-chlorophenyl)-4-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878629
4-({[5-(4-chlorophenyl)-2-furyl]methylene}amino)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 9558615
4-({[5-(2-chlorophenyl)-2-furyl]methylene}amino)-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 5341317

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859066) is 3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)o1.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZEMFQZVLHKAFSP-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c1-9-5-6-12(20-9)8-16-19-13(17-18-14(19)21)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,18,21)/b16-8+.
What are the key properties of 3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 318.79 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).