3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole

C20H21N5OS — CID 87009347

IUPAC3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1occc1-c1nnc(SCCCc2cnn(C)c2)n1-c1ccccc1
InChIInChI=1S/C20H21N5OS/c1-15-18(10-11-26-15)19-22-23-20(25(19)17-8-4-3-5-9-17)27-12-6-7-16-13-21-24(2)14-16/h3-5,8-11,13-14H,6-7,12H2,1-2H3
InChIKeyUAJQCDILFWDIFU-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.29
Rot. Bonds7

About 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole

3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 87009347) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID87009347
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1occc1-c1nnc(SCCCc2cnn(C)c2)n1-c1ccccc1
InChIInChI=1S/C20H21N5OS/c1-15-18(10-11-26-15)19-22-23-20(25(19)17-8-4-3-5-9-17)27-12-6-7-16-13-21-24(2)14-16/h3-5,8-11,13-14H,6-7,12H2,1-2H3
InChIKeyUAJQCDILFWDIFU-UHFFFAOYSA-N
XLogP4.29
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole with MolForge

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Related Compounds

1-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35361840
N-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571398
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153
N-methyl-N-(4-methylcyclohexyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40662943
N,N-bis[(2R)-butan-2-yl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9069345
methyl 5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 40567749
3-ethyl-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46528670
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 40567723
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34705729
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
1-(2,3-dihydroindol-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2521483
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole (CID 87009347) is 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole is Cc1occc1-c1nnc(SCCCc2cnn(C)c2)n1-c1ccccc1.
What is the InChIKey of 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is UAJQCDILFWDIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-15-18(10-11-26-15)19-22-23-20(25(19)17-8-4-3-5-9-17)27-12-6-7-16-13-21-24(2)14-16/h3-5,8-11,13-14H,6-7,12H2,1-2H3.
What are the key properties of 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole?
3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 379.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 87009347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).