1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole

C18H23N9 — CID 139335679

IUPAC1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole
SMILESCC(CC(C(C(C)n1ccnc1)n1cncn1)n1cccc1)n1cnnc1
InChIInChI=1S/C18H23N9/c1-15(26-13-21-22-14-26)9-17(24-6-3-4-7-24)18(27-12-20-10-23-27)16(2)25-8-5-19-11-25/h3-8,10-18H,9H2,1-2H3
InChIKeyJWUJFENTMRYIDX-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.56
Rot. Bonds8

About 1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole

1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole (PubChem CID 139335679) has the molecular formula C18H23N9 and a molecular weight of 365.45 g/mol. Its IUPAC name is 1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole
PubChem CID139335679
Molecular FormulaC18H23N9
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole
SMILESCC(CC(C(C(C)n1ccnc1)n1cncn1)n1cccc1)n1cnnc1
InChIInChI=1S/C18H23N9/c1-15(26-13-21-22-14-26)9-17(24-6-3-4-7-24)18(27-12-20-10-23-27)16(2)25-8-5-19-11-25/h3-8,10-18H,9H2,1-2H3
InChIKeyJWUJFENTMRYIDX-UHFFFAOYSA-N
XLogP2.56
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole?
The IUPAC name of 1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole (CID 139335679) is 1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole is CC(CC(C(C(C)n1ccnc1)n1cncn1)n1cccc1)n1cnnc1.
What is the InChIKey of 1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole?
The InChIKey is JWUJFENTMRYIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9/c1-15(26-13-21-22-14-26)9-17(24-6-3-4-7-24)18(27-12-20-10-23-27)16(2)25-8-5-19-11-25/h3-8,10-18H,9H2,1-2H3.
What are the key properties of 1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole?
1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole has a molecular weight of 365.45 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-imidazol-1-yl-4-pyrrol-1-yl-6-(1,2,4-triazol-4-yl)heptan-3-yl]-1,2,4-triazole is sourced from PubChem (CID 139335679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).