4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole

C17H12N6OS — CID 136655709

IUPAC4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole
SMILESc1c[nH]c(-c2c(-c3cccs3)coc2-c2ncc(-c3cn[nH]n3)[nH]2)c1
InChIInChI=1S/C17H12N6OS/c1-3-11(18-5-1)15-10(14-4-2-6-25-14)9-24-16(15)17-19-7-12(21-17)13-8-20-23-22-13/h1-9,18H,(H,19,21)(H,20,22,23)
InChIKeyBCILKCZBSMUYMC-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.18
Rot. Bonds4

About 4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole

4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole (PubChem CID 136655709) has the molecular formula C17H12N6OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole.

Molecular Properties

Compound Name4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole
PubChem CID136655709
Molecular FormulaC17H12N6OS
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Name4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole
SMILESc1c[nH]c(-c2c(-c3cccs3)coc2-c2ncc(-c3cn[nH]n3)[nH]2)c1
InChIInChI=1S/C17H12N6OS/c1-3-11(18-5-1)15-10(14-4-2-6-25-14)9-24-16(15)17-19-7-12(21-17)13-8-20-23-22-13/h1-9,18H,(H,19,21)(H,20,22,23)
InChIKeyBCILKCZBSMUYMC-UHFFFAOYSA-N
XLogP4.18
TPSA99.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole?
The IUPAC name of 4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole (CID 136655709) is 4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole.
What is the SMILES notation for 4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole?
The canonical SMILES for 4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole is c1c[nH]c(-c2c(-c3cccs3)coc2-c2ncc(-c3cn[nH]n3)[nH]2)c1.
What is the InChIKey of 4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole?
The InChIKey is BCILKCZBSMUYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS/c1-3-11(18-5-1)15-10(14-4-2-6-25-14)9-24-16(15)17-19-7-12(21-17)13-8-20-23-22-13/h1-9,18H,(H,19,21)(H,20,22,23).
What are the key properties of 4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole?
4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole has a molecular weight of 348.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1H-pyrrol-2-yl)-4-thiophen-2-ylfuran-2-yl]-1H-imidazol-5-yl]-2H-triazole is sourced from PubChem (CID 136655709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).