2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione

C24H27ClN6OS — CID 24650604

IUPAC2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(/C=C/c2nc(=S)n(CN(C)Cc3c(C)nn(Cc4ccccc4Cl)c3C)[nH]2)o1
InChIInChI=1S/C24H27ClN6OS/c1-16-9-10-20(32-16)11-12-23-26-24(33)31(28-23)15-29(4)14-21-17(2)27-30(18(21)3)13-19-7-5-6-8-22(19)25/h5-12H,13-15H2,1-4H3,(H,26,28,33)/b12-11+
InChIKeyPPZBGXOAVHUUJJ-VAWYXSNFSA-N
MW483.04 g/mol
LogP5.62
Rot. Bonds8

About 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione

2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione (PubChem CID 24650604) has the molecular formula C24H27ClN6OS and a molecular weight of 483.04 g/mol. Its IUPAC name is 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione
PubChem CID24650604
Molecular FormulaC24H27ClN6OS
Molecular Weight483.04 g/mol
Exact Mass482.17
IUPAC Name2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(/C=C/c2nc(=S)n(CN(C)Cc3c(C)nn(Cc4ccccc4Cl)c3C)[nH]2)o1
InChIInChI=1S/C24H27ClN6OS/c1-16-9-10-20(32-16)11-12-23-26-24(33)31(28-23)15-29(4)14-21-17(2)27-30(18(21)3)13-19-7-5-6-8-22(19)25/h5-12H,13-15H2,1-4H3,(H,26,28,33)/b12-11+
InChIKeyPPZBGXOAVHUUJJ-VAWYXSNFSA-N
XLogP5.62
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.04
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione (CID 24650604) is 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione is Cc1ccc(/C=C/c2nc(=S)n(CN(C)Cc3c(C)nn(Cc4ccccc4Cl)c3C)[nH]2)o1.
What is the InChIKey of 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is PPZBGXOAVHUUJJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H27ClN6OS/c1-16-9-10-20(32-16)11-12-23-26-24(33)31(28-23)15-29(4)14-21-17(2)27-30(18(21)3)13-19-7-5-6-8-22(19)25/h5-12H,13-15H2,1-4H3,(H,26,28,33)/b12-11+.
What are the key properties of 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione?
2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 483.04 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 24650604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).