3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole

C13H19N5O — CID 77088570

IUPAC3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
SMILESCCn1ncnc1CN1CCCC1c1cc(C)on1
InChIInChI=1S/C13H19N5O/c1-3-18-13(14-9-15-18)8-17-6-4-5-12(17)11-7-10(2)19-16-11/h7,9,12H,3-6,8H2,1-2H3
InChIKeyIWKDSDBIJYCHBH-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.93
Rot. Bonds4

About 3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole

3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole (PubChem CID 77088570) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
PubChem CID77088570
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
SMILESCCn1ncnc1CN1CCCC1c1cc(C)on1
InChIInChI=1S/C13H19N5O/c1-3-18-13(14-9-15-18)8-17-6-4-5-12(17)11-7-10(2)19-16-11/h7,9,12H,3-6,8H2,1-2H3
InChIKeyIWKDSDBIJYCHBH-UHFFFAOYSA-N
XLogP1.93
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole (CID 77088570) is 3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole is CCn1ncnc1CN1CCCC1c1cc(C)on1.
What is the InChIKey of 3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole?
The InChIKey is IWKDSDBIJYCHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-3-18-13(14-9-15-18)8-17-6-4-5-12(17)11-7-10(2)19-16-11/h7,9,12H,3-6,8H2,1-2H3.
What are the key properties of 3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole?
3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole has a molecular weight of 261.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 77088570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).