1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine

C13H21F3N4O — CID 136571436

IUPAC1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine
SMILESCC(CC1CCOCC1)NC(C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C13H21F3N4O/c1-8(7-10-3-5-21-6-4-10)17-9(2)11-18-12(20-19-11)13(14,15)16/h8-10,17H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyZQOMPXQTNZKIQQ-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.68
Rot. Bonds5

About 1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine

1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine (PubChem CID 136571436) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine.

Molecular Properties

Compound Name1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine
PubChem CID136571436
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine
SMILESCC(CC1CCOCC1)NC(C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C13H21F3N4O/c1-8(7-10-3-5-21-6-4-10)17-9(2)11-18-12(20-19-11)13(14,15)16/h8-10,17H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyZQOMPXQTNZKIQQ-UHFFFAOYSA-N
XLogP2.68
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine?
The IUPAC name of 1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine (CID 136571436) is 1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine.
What is the SMILES notation for 1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine?
The canonical SMILES for 1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine is CC(CC1CCOCC1)NC(C)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine?
The InChIKey is ZQOMPXQTNZKIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-8(7-10-3-5-21-6-4-10)17-9(2)11-18-12(20-19-11)13(14,15)16/h8-10,17H,3-7H2,1-2H3,(H,18,19,20).
What are the key properties of 1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine?
1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine has a molecular weight of 306.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine is sourced from PubChem (CID 136571436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).