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

C18H16N6OS — CID 6859892

IUPAC4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C18H16N6OS/c1-12-15(13(2)23(22-12)14-7-4-3-5-8-14)11-19-24-17(20-21-18(24)26)16-9-6-10-25-16/h3-11H,1-2H3,(H,21,26)/b19-11+
InChIKeyWUMROMNUWQCXLN-YBFXNURJSA-N
MW364.43 g/mol
LogP3.89
Rot. Bonds4

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

4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6859892) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6859892
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C18H16N6OS/c1-12-15(13(2)23(22-12)14-7-4-3-5-8-14)11-19-24-17(20-21-18(24)26)16-9-6-10-25-16/h3-11H,1-2H3,(H,21,26)/b19-11+
InChIKeyWUMROMNUWQCXLN-YBFXNURJSA-N
XLogP3.89
TPSA76.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
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-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 6859892) is 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WUMROMNUWQCXLN-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-12-15(13(2)23(22-12)14-7-4-3-5-8-14)11-19-24-17(20-21-18(24)26)16-9-6-10-25-16/h3-11H,1-2H3,(H,21,26)/b19-11+.
What are the key properties of 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 364.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).