N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine

C11H20N4O — CID 115891158

IUPACN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCc1nc(CNC(C)C2CCOCC2)n[nH]1
InChIInChI=1S/C11H20N4O/c1-8(10-3-5-16-6-4-10)12-7-11-13-9(2)14-15-11/h8,10,12H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyQVVVIQRIYQRNQP-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.02
Rot. Bonds4

About N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine

N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine (PubChem CID 115891158) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine
PubChem CID115891158
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCc1nc(CNC(C)C2CCOCC2)n[nH]1
InChIInChI=1S/C11H20N4O/c1-8(10-3-5-16-6-4-10)12-7-11-13-9(2)14-15-11/h8,10,12H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyQVVVIQRIYQRNQP-UHFFFAOYSA-N
XLogP1.02
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-(oxan-4-yl)-4H-1,2,4-triazol-3-yl)methanamine hydrochloride
CID 126796183
(3S,5S)-1-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine
CID 74234861
[5-(oxan-4-yl)-4H-1,2,4-triazol-3-yl]methanamine
CID 65335042
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 103206995
4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 103206997
1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine
CID 136571436
1-[[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4,4,4-trifluorobutan-2-yl)urea
CID 155953896
3-methyl-5-(tetrahydro-2H-pyran-4-yl)-4H-1,2,4-triazole
CID 62906574
N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 65650815
5-methyl-N-(tetrahydro-2H-pyran-4-yl)-4H-1,2,4-triazol-3-amine
CID 67009000
Ethyl-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]azanium
CID 169041733
N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride
CID 169041862

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine?
The IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine (CID 115891158) is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine.
What is the SMILES notation for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine?
The canonical SMILES for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine is Cc1nc(CNC(C)C2CCOCC2)n[nH]1.
What is the InChIKey of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine?
The InChIKey is QVVVIQRIYQRNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-8(10-3-5-16-6-4-10)12-7-11-13-9(2)14-15-11/h8,10,12H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine?
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine has a molecular weight of 224.31 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)ethanamine is sourced from PubChem (CID 115891158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).