2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole

C21H15N13OS — CID 141322112

IUPAC2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole
SMILESc1c[nH]c(C2(c3ncn[nH]3)OC(c3ccnnn3)=C(c3nccs3)C2(c2cn[nH]n2)n2ccnc2)c1
InChIInChI=1S/C21H15N13OS/c1-2-14(23-4-1)21(19-25-11-28-31-19)20(15-10-27-33-30-15,34-8-6-22-12-34)16(18-24-7-9-36-18)17(35-21)13-3-5-26-32-29-13/h1-12,23H,(H,25,28,31)(H,27,30,33)
InChIKeyRPAHMOHJBCOAIH-UHFFFAOYSA-N
MW497.51 g/mol
LogP1.38
Rot. Bonds6

About 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole

2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole (PubChem CID 141322112) has the molecular formula C21H15N13OS and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole
PubChem CID141322112
Molecular FormulaC21H15N13OS
Molecular Weight497.51 g/mol
Exact Mass497.12
IUPAC Name2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole
SMILESc1c[nH]c(C2(c3ncn[nH]3)OC(c3ccnnn3)=C(c3nccs3)C2(c2cn[nH]n2)n2ccnc2)c1
InChIInChI=1S/C21H15N13OS/c1-2-14(23-4-1)21(19-25-11-28-31-19)20(15-10-27-33-30-15,34-8-6-22-12-34)16(18-24-7-9-36-18)17(35-21)13-3-5-26-32-29-13/h1-12,23H,(H,25,28,31)(H,27,30,33)
InChIKeyRPAHMOHJBCOAIH-UHFFFAOYSA-N
XLogP1.38
TPSA177.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole with MolForge

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Related Compounds

4-(1,3-dihydropyrazol-2-yl)-2-(1H-imidazol-2-yl)-3-pyrazolidin-1-yl-5-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)-1,2-oxazolidine
CID 140973705
5-(1H-imidazol-2-yl)-5-(2H-pyran-2-yl)-2-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-4-thiophen-2-yl-4-(2H-triazol-4-yl)-1,3-oxazolidine
CID 140980319
4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)-1,3-oxazolidine
CID 141008988
2-[2-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]-1,3,5-triazine
CID 141026541
4-(1H-pyrazol-5-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-5-(thiadiazol-4-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-4-(triazin-4-yl)-1,3-oxazolidine
CID 141046972
2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole
CID 141152585
2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-3-pyridin-2-yl-4-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)morpholine
CID 141155831
5-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-3-(2H-triazol-4-yl)-3H-furan-2-yl]-2H-tetrazole
CID 141157798
5-[5-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-2-yl]-2H-tetrazole
CID 141159995
4-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-5-(2H-tetrazol-5-yl)-4-(1,3-thiazol-2-yl)-2-thiophen-2-yl-3H-furan-3-yl]thiadiazole
CID 141298078

Frequently Asked Questions

What is the IUPAC name of 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole?
The IUPAC name of 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole (CID 141322112) is 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole is c1c[nH]c(C2(c3ncn[nH]3)OC(c3ccnnn3)=C(c3nccs3)C2(c2cn[nH]n2)n2ccnc2)c1.
What is the InChIKey of 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole?
The InChIKey is RPAHMOHJBCOAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N13OS/c1-2-14(23-4-1)21(19-25-11-28-31-19)20(15-10-27-33-30-15,34-8-6-22-12-34)16(18-24-7-9-36-18)17(35-21)13-3-5-26-32-29-13/h1-12,23H,(H,25,28,31)(H,27,30,33).
What are the key properties of 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole?
2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole has a molecular weight of 497.51 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-imidazol-1-yl-5-(1H-pyrrol-2-yl)-2-(triazin-4-yl)-5-(1H-1,2,4-triazol-5-yl)-4-(2H-triazol-4-yl)furan-3-yl]-1,3-thiazole is sourced from PubChem (CID 141322112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).