3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

C13H23N5 — CID 91794902

IUPAC3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCCC2)nnc1C1CC(N)C1
InChIInChI=1S/C13H23N5/c1-2-18-12(9-17-5-3-4-6-17)15-16-13(18)10-7-11(14)8-10/h10-11H,2-9,14H2,1H3
InChIKeyVMXHXPXKLWPTPJ-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.10
Rot. Bonds4

About 3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91794902) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91794902
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCCC2)nnc1C1CC(N)C1
InChIInChI=1S/C13H23N5/c1-2-18-12(9-17-5-3-4-6-17)15-16-13(18)10-7-11(14)8-10/h10-11H,2-9,14H2,1H3
InChIKeyVMXHXPXKLWPTPJ-UHFFFAOYSA-N
XLogP1.10
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91794902) is 3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is CCn1c(CN2CCCC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is VMXHXPXKLWPTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-2-18-12(9-17-5-3-4-6-17)15-16-13(18)10-7-11(14)8-10/h10-11H,2-9,14H2,1H3.
What are the key properties of 3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 249.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91794902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).