5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole

C12H22N4 — CID 66466460

IUPAC5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCCC1(Cc2ncnn2C(C)C)CCCN1
InChIInChI=1S/C12H22N4/c1-4-12(6-5-7-14-12)8-11-13-9-15-16(11)10(2)3/h9-10,14H,4-8H2,1-3H3
InChIKeyJVDMEIXGXKPLCN-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.93
Rot. Bonds4

About 5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole

5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 66466460) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID66466460
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCCC1(Cc2ncnn2C(C)C)CCCN1
InChIInChI=1S/C12H22N4/c1-4-12(6-5-7-14-12)8-11-13-9-15-16(11)10(2)3/h9-10,14H,4-8H2,1-3H3
InChIKeyJVDMEIXGXKPLCN-UHFFFAOYSA-N
XLogP1.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole (CID 66466460) is 5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole is CCC1(Cc2ncnn2C(C)C)CCCN1.
What is the InChIKey of 5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is JVDMEIXGXKPLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-4-12(6-5-7-14-12)8-11-13-9-15-16(11)10(2)3/h9-10,14H,4-8H2,1-3H3.
What are the key properties of 5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole?
5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 222.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 66466460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).