3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole

C13H22N4 — CID 116684379

IUPAC3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole
SMILESCc1nnc(C(C)C2CNC2)n1C1CCCC1
InChIInChI=1S/C13H22N4/c1-9(11-7-14-8-11)13-16-15-10(2)17(13)12-5-3-4-6-12/h9,11-12,14H,3-8H2,1-2H3
InChIKeyLLCVQICKAITILN-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.02
Rot. Bonds3

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

3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole (PubChem CID 116684379) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole
PubChem CID116684379
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole
SMILESCc1nnc(C(C)C2CNC2)n1C1CCCC1
InChIInChI=1S/C13H22N4/c1-9(11-7-14-8-11)13-16-15-10(2)17(13)12-5-3-4-6-12/h9,11-12,14H,3-8H2,1-2H3
InChIKeyLLCVQICKAITILN-UHFFFAOYSA-N
XLogP2.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidine
CID 45097111
ethane;4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidine
CID 142910584
methyl 2-cyclopentyl-2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)acetate
CID 115926521
2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-2-methoxyethanamine
CID 106110821
3-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indole
CID 80563100
(R)-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 104899179
(1S,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
CID 98046593
3-[1-(azetidin-3-yl)triazol-4-yl]-4-cyclohexyl-5-methyl-1,2,4-triazole
CID 79311541
4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione
CID 165469560
4-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)pentan-1-amine
CID 104686988
6-[1-(azetidin-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352121
4-cyclopropyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 130719695

Frequently Asked Questions

What is the IUPAC name of 3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole (CID 116684379) is 3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole is Cc1nnc(C(C)C2CNC2)n1C1CCCC1.
What is the InChIKey of 3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole?
The InChIKey is LLCVQICKAITILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-9(11-7-14-8-11)13-16-15-10(2)17(13)12-5-3-4-6-12/h9,11-12,14H,3-8H2,1-2H3.
What are the key properties of 3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole?
3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole has a molecular weight of 234.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azetidin-3-yl)ethyl]-4-cyclopentyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 116684379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).