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

C11H20N4O — CID 65360467

IUPACN-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)C1CCOCC1
InChIInChI=1S/C11H20N4O/c1-2-5-12-10(11-13-8-14-15-11)9-3-6-16-7-4-9/h8-10,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyMPBWSUYAUCZUKF-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.27
Rot. Bonds5

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

N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (PubChem CID 65360467) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
PubChem CID65360467
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC NameN-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)C1CCOCC1
InChIInChI=1S/C11H20N4O/c1-2-5-12-10(11-13-8-14-15-11)9-3-6-16-7-4-9/h8-10,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyMPBWSUYAUCZUKF-UHFFFAOYSA-N
XLogP1.27
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine
CID 125440078
(5-(Tetrahydro-2h-pyran-4-yl)-4h-1,2,4-triazol-3-yl)methanamine
CID 65335042
1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine
CID 136571436
N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 65650815
5-(oxan-4-ylmethyl)-1H-1,2,4-triazole
CID 141026891
5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole
CID 141394418
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
1-(1-ethylpiperidin-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54884973
1-(1-propylpiperidin-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54885020
1-(4-methyl-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 55211284

Frequently Asked Questions

What is the IUPAC name of N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (CID 65360467) is N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is CCCNC(c1ncn[nH]1)C1CCOCC1.
What is the InChIKey of N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The InChIKey is MPBWSUYAUCZUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-2-5-12-10(11-13-8-14-15-11)9-3-6-16-7-4-9/h8-10,12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine has a molecular weight of 224.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 65360467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).