3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole

C15H20N4O2 — CID 178118611

IUPAC3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(C1=CCCC([N+](=O)[O-])=C1)C1CCCC1
InChIInChI=1S/C15H20N4O2/c1-18-10-16-17-15(18)14(11-5-2-3-6-11)12-7-4-8-13(9-12)19(20)21/h7,9-11,14H,2-6,8H2,1H3
InChIKeyMYWPJLHIJSSJTH-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.97
Rot. Bonds4

About 3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole

3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 178118611) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole
PubChem CID178118611
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(C1=CCCC([N+](=O)[O-])=C1)C1CCCC1
InChIInChI=1S/C15H20N4O2/c1-18-10-16-17-15(18)14(11-5-2-3-6-11)12-7-4-8-13(9-12)19(20)21/h7,9-11,14H,2-6,8H2,1H3
InChIKeyMYWPJLHIJSSJTH-UHFFFAOYSA-N
XLogP2.97
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-1-cyclobutyl-2-ethenyl-4-nitropenta-2,4-dienyl]-4-methyl-1,2,4-triazole
CID 166078909
3-[Cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexa-1,3-dien-1-amine
CID 178119396

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole (CID 178118611) is 3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(C1=CCCC([N+](=O)[O-])=C1)C1CCCC1.
What is the InChIKey of 3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is MYWPJLHIJSSJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-18-10-16-17-15(18)14(11-5-2-3-6-11)12-7-4-8-13(9-12)19(20)21/h7,9-11,14H,2-6,8H2,1H3.
What are the key properties of 3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole?
3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 288.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl-(5-nitrocyclohexa-1,5-dien-1-yl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 178118611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).