1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole

C13H21N5 — CID 51354299

IUPAC1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole
SMILESCCCCCc1cn(CCCc2cnc[nH]2)nn1
InChIInChI=1S/C13H21N5/c1-2-3-4-6-13-10-18(17-16-13)8-5-7-12-9-14-11-15-12/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyMMXFVUGZZAXQNG-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.37
Rot. Bonds8

About 1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole

1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole (PubChem CID 51354299) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole.

Molecular Properties

Compound Name1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole
PubChem CID51354299
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole
SMILESCCCCCc1cn(CCCc2cnc[nH]2)nn1
InChIInChI=1S/C13H21N5/c1-2-3-4-6-13-10-18(17-16-13)8-5-7-12-9-14-11-15-12/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyMMXFVUGZZAXQNG-UHFFFAOYSA-N
XLogP2.37
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole?
The IUPAC name of 1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole (CID 51354299) is 1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole.
What is the SMILES notation for 1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole?
The canonical SMILES for 1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole is CCCCCc1cn(CCCc2cnc[nH]2)nn1.
What is the InChIKey of 1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole?
The InChIKey is MMXFVUGZZAXQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-2-3-4-6-13-10-18(17-16-13)8-5-7-12-9-14-11-15-12/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole?
1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole has a molecular weight of 247.35 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-5-yl)propyl]-4-pentyltriazole is sourced from PubChem (CID 51354299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).