1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

C13H23N5O — CID 103162639

IUPAC1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCCOC1CC(Cc2nc(N3CCC(N)C3)n[nH]2)C1
InChIInChI=1S/C13H23N5O/c1-2-19-11-5-9(6-11)7-12-15-13(17-16-12)18-4-3-10(14)8-18/h9-11H,2-8,14H2,1H3,(H,15,16,17)
InChIKeyJJJLKDCEGHFJDU-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.70
Rot. Bonds5

About 1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (PubChem CID 103162639) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
PubChem CID103162639
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCCOC1CC(Cc2nc(N3CCC(N)C3)n[nH]2)C1
InChIInChI=1S/C13H23N5O/c1-2-19-11-5-9(6-11)7-12-15-13(17-16-12)18-4-3-10(14)8-18/h9-11H,2-8,14H2,1H3,(H,15,16,17)
InChIKeyJJJLKDCEGHFJDU-UHFFFAOYSA-N
XLogP0.70
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5S)-1-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine
CID 74234861
(1S,5S)-N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 128741463
N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 132307372
1-[5-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 62951688
1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-4-methoxybutan-1-amine
CID 81082279
2-methyl-1-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 84222218
(cyclobutylmethyl)[(5-ethyl-1H-1,2,4-triazol-3-yl)methyl](tetrahydrofuran-2-ylmethyl)amine
CID 91840805
(1S)-2-methyl-1-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 97288536
(1R)-2-methyl-1-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 97288537
(1S)-2-methyl-1-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 97288538
(1R)-2-methyl-1-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 97288539
1-[5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792827

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (CID 103162639) is 1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is CCOC1CC(Cc2nc(N3CCC(N)C3)n[nH]2)C1.
What is the InChIKey of 1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The InChIKey is JJJLKDCEGHFJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-2-19-11-5-9(6-11)7-12-15-13(17-16-12)18-4-3-10(14)8-18/h9-11H,2-8,14H2,1H3,(H,15,16,17).
What are the key properties of 1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine has a molecular weight of 265.36 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 103162639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).