3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole

C12H14N4 — CID 61354185

IUPAC3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(C3CCCN3)n2)cc1
InChIInChI=1S/C12H14N4/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10/h1-3,5-6,10,13H,4,7-8H2,(H,14,15,16)
InChIKeyQCEJBMDFLLICFF-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.90
Rot. Bonds2

About 3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole

3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole (PubChem CID 61354185) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole
PubChem CID61354185
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(C3CCCN3)n2)cc1
InChIInChI=1S/C12H14N4/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10/h1-3,5-6,10,13H,4,7-8H2,(H,14,15,16)
InChIKeyQCEJBMDFLLICFF-UHFFFAOYSA-N
XLogP1.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole (CID 61354185) is 3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole is c1ccc(-c2n[nH]c(C3CCCN3)n2)cc1.
What is the InChIKey of 3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The InChIKey is QCEJBMDFLLICFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10/h1-3,5-6,10,13H,4,7-8H2,(H,14,15,16).
What are the key properties of 3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole has a molecular weight of 214.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 61354185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).