1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole

C13H16N4 — CID 84692041

IUPAC1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole
SMILESc1ccc(Cn2ncnc2C2CCNC2)cc1
InChIInChI=1S/C13H16N4/c1-2-4-11(5-3-1)9-17-13(15-10-16-17)12-6-7-14-8-12/h1-5,10,12,14H,6-9H2
InChIKeyARJAWSAOOZACKK-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.40
Rot. Bonds3

About 1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole

1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole (PubChem CID 84692041) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole
PubChem CID84692041
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole
SMILESc1ccc(Cn2ncnc2C2CCNC2)cc1
InChIInChI=1S/C13H16N4/c1-2-4-11(5-3-1)9-17-13(15-10-16-17)12-6-7-14-8-12/h1-5,10,12,14H,6-9H2
InChIKeyARJAWSAOOZACKK-UHFFFAOYSA-N
XLogP1.40
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclobutylmethyl)-5-pyrrolidin-3-yl-1,2,4-triazole
CID 84674604
(3S)-3-(2-ethyl-1,2,4-triazol-3-yl)piperidine
CID 94552936
3-(2-benzylpyrazol-3-yl)piperidine
CID 83392632
4-(1-benzyltetrazol-5-yl)piperidine
CID 84703981
2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one
CID 137015196
2-[(4-fluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56867287
2-benzyl-1,2,4-triazol-3-amine;hydrochloride
CID 163993287
(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
CID 51893403
1-benzyl-5-methyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 119428406
4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione
CID 24950368
4-benzyl-2-pyrrolidin-3-yl-1,3-oxazole
CID 115036792
5-pyrrolidin-3-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 82404941

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole?
The IUPAC name of 1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole (CID 84692041) is 1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole.
What is the SMILES notation for 1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole?
The canonical SMILES for 1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole is c1ccc(Cn2ncnc2C2CCNC2)cc1.
What is the InChIKey of 1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole?
The InChIKey is ARJAWSAOOZACKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-2-4-11(5-3-1)9-17-13(15-10-16-17)12-6-7-14-8-12/h1-5,10,12,14H,6-9H2.
What are the key properties of 1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole?
1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole has a molecular weight of 228.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole is sourced from PubChem (CID 84692041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).