[5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

C12H22N4O — CID 103167648

IUPAC[5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCOC1CC(Cc2nnc(CN)n2CC)C1
InChIInChI=1S/C12H22N4O/c1-3-16-11(14-15-12(16)8-13)7-9-5-10(6-9)17-4-2/h9-10H,3-8,13H2,1-2H3
InChIKeyCVBKVQLCQPLSCT-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.11
Rot. Bonds6

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

[5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 103167648) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is [5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID103167648
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name[5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCOC1CC(Cc2nnc(CN)n2CC)C1
InChIInChI=1S/C12H22N4O/c1-3-16-11(14-15-12(16)8-13)7-9-5-10(6-9)17-4-2/h9-10H,3-8,13H2,1-2H3
InChIKeyCVBKVQLCQPLSCT-UHFFFAOYSA-N
XLogP1.11
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 86789618
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-3-yl)methanamine
CID 61019925
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)methanamine
CID 63726145
[4-Methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methanamine
CID 84114836
N-methyl-1-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methanamine
CID 84121820
cis-3-[4-methyl-5-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91777840
[cis-3-(5-{[4-(3-methoxypropyl)piperidin-1-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91783888
(cis-3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}cyclobutyl)tetrahydro-2H-pyran-4-ylamine
CID 91784875
[cis-3-(4-ethyl-5-{[4-(2-methoxyethyl)piperidin-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91786341
(trans-3-{5-[(4-ethoxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}cyclobutyl)amine
CID 91797790
(1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
CID 99777490
(1R)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
CID 99777491

Frequently Asked Questions

What is the IUPAC name of [5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 103167648) is [5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCOC1CC(Cc2nnc(CN)n2CC)C1.
What is the InChIKey of [5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is CVBKVQLCQPLSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-16-11(14-15-12(16)8-13)7-9-5-10(6-9)17-4-2/h9-10H,3-8,13H2,1-2H3.
What are the key properties of [5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 238.33 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103167648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).