3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole

C14H18N4 — CID 87052015

IUPAC3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2Cc2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4/c1-11-15-14(17-16-11)13-8-5-9-18(13)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16,17)
InChIKeyKTTTVCQDIAZLKK-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.45
Rot. Bonds3

About 3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole

3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole (PubChem CID 87052015) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole
PubChem CID87052015
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2Cc2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4/c1-11-15-14(17-16-11)13-8-5-9-18(13)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16,17)
InChIKeyKTTTVCQDIAZLKK-UHFFFAOYSA-N
XLogP2.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole (CID 87052015) is 3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole is Cc1nc(C2CCCN2Cc2ccccc2)n[nH]1.
What is the InChIKey of 3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is KTTTVCQDIAZLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-11-15-14(17-16-11)13-8-5-9-18(13)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16,17).
What are the key properties of 3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 242.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 87052015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).