5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine

C8H11F3N4O — CID 167818037

IUPAC5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)CNc1n[nH]c(C2CCOC2)n1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)4-12-7-13-6(14-15-7)5-1-2-16-3-5/h5H,1-4H2,(H2,12,13,14,15)
InChIKeyKXWBTOVHMXJUJC-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.28
Rot. Bonds3

About 5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine

5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine (PubChem CID 167818037) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
PubChem CID167818037
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)CNc1n[nH]c(C2CCOC2)n1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)4-12-7-13-6(14-15-7)5-1-2-16-3-5/h5H,1-4H2,(H2,12,13,14,15)
InChIKeyKXWBTOVHMXJUJC-UHFFFAOYSA-N
XLogP1.28
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(oxolan-3-yl)-4H-1,2,4-triazol-3-yl]methanamine
CID 65329448
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 103150847
3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 103150848
5-(oxan-4-yl)-N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]-1H-1,2,4-triazol-3-amine
CID 139016753
5-cyclobutyl-N-(4,4,4-trifluoro-3-methoxybutyl)-1H-1,2,4-triazol-3-amine
CID 139017942
N-(2-fluoro-3-methoxypropyl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine
CID 154785399
5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine
CID 167820036
5-(oxolan-3-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 167986171
5-(oxolan-3-yl)-1H-1,2,4-triazol-3-amine
CID 61278114
N-(oxolan-3-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547152
N-(oxolan-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548619
2-[5-(oxolan-3-yl)-4H-1,2,4-triazol-3-yl]ethan-1-amine
CID 65329450

Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine (CID 167818037) is 5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine is FC(F)(F)CNc1n[nH]c(C2CCOC2)n1.
What is the InChIKey of 5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is KXWBTOVHMXJUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c9-8(10,11)4-12-7-13-6(14-15-7)5-1-2-16-3-5/h5H,1-4H2,(H2,12,13,14,15).
What are the key properties of 5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 236.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 167818037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).