4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione

C17H15N5O3S — CID 1090775

IUPAC4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)c1
InChIInChI=1S/C17H15N5O3S/c1-23-10-5-6-15(24-2)13(8-10)22-16(20-21-17(22)26)12-9-11(18-19-12)14-4-3-7-25-14/h3-9H,1-2H3,(H,18,19)(H,21,26)
InChIKeyHAQYITXPXOPQNC-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.60
Rot. Bonds5

About 4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione

4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 1090775) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID1090775
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)c1
InChIInChI=1S/C17H15N5O3S/c1-23-10-5-6-15(24-2)13(8-10)22-16(20-21-17(22)26)12-9-11(18-19-12)14-4-3-7-25-14/h3-9H,1-2H3,(H,18,19)(H,21,26)
InChIKeyHAQYITXPXOPQNC-UHFFFAOYSA-N
XLogP3.60
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione (CID 1090775) is 4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione is COc1ccc(OC)c(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HAQYITXPXOPQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-23-10-5-6-15(24-2)13(8-10)22-16(20-21-17(22)26)12-9-11(18-19-12)14-4-3-7-25-14/h3-9H,1-2H3,(H,18,19)(H,21,26).
What are the key properties of 4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 369.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1090775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).