5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole

C11H18N4 — CID 90026098

IUPAC5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole
SMILESCC/C(C)=C/c1nc(N2CCCC2)n[nH]1
InChIInChI=1S/C11H18N4/c1-3-9(2)8-10-12-11(14-13-10)15-6-4-5-7-15/h8H,3-7H2,1-2H3,(H,12,13,14)/b9-8+
InChIKeyPSAZRHMDISDFJH-CMDGGOBGSA-N
MW206.29 g/mol
LogP2.22
Rot. Bonds3

About 5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole

5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole (PubChem CID 90026098) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole
PubChem CID90026098
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole
SMILESCC/C(C)=C/c1nc(N2CCCC2)n[nH]1
InChIInChI=1S/C11H18N4/c1-3-9(2)8-10-12-11(14-13-10)15-6-4-5-7-15/h8H,3-7H2,1-2H3,(H,12,13,14)/b9-8+
InChIKeyPSAZRHMDISDFJH-CMDGGOBGSA-N
XLogP2.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole (CID 90026098) is 5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole is CC/C(C)=C/c1nc(N2CCCC2)n[nH]1.
What is the InChIKey of 5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole?
The InChIKey is PSAZRHMDISDFJH-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H18N4/c1-3-9(2)8-10-12-11(14-13-10)15-6-4-5-7-15/h8H,3-7H2,1-2H3,(H,12,13,14)/b9-8+.
What are the key properties of 5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole?
5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole has a molecular weight of 206.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-methylbut-1-enyl]-3-pyrrolidin-1-yl-1H-1,2,4-triazole is sourced from PubChem (CID 90026098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).