5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine

C12H15F3N6O — CID 167847471

IUPAC5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)CNc1n[nH]c([C@@H]2OCC[C@@H]2Cn2ccnc2)n1
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)6-17-11-18-10(19-20-11)9-8(1-4-22-9)5-21-3-2-16-7-21/h2-3,7-9H,1,4-6H2,(H2,17,18,19,20)/t8-,9-/m1/s1
InChIKeyUXABBKATOBTFSV-RKDXNWHRSA-N
MW316.29 g/mol
LogP1.75
Rot. Bonds5

About 5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine

5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine (PubChem CID 167847471) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is 5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
PubChem CID167847471
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)CNc1n[nH]c([C@@H]2OCC[C@@H]2Cn2ccnc2)n1
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)6-17-11-18-10(19-20-11)9-8(1-4-22-9)5-21-3-2-16-7-21/h2-3,7-9H,1,4-6H2,(H2,17,18,19,20)/t8-,9-/m1/s1
InChIKeyUXABBKATOBTFSV-RKDXNWHRSA-N
XLogP1.75
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-2-(1-ethylimidazol-2-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide
CID 128977935
3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 128980074
5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128980077
5-[(2S,4R)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 132375087
3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole
CID 169090811
(2R,3R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-(1-methylimidazol-2-yl)oxolane-3-carboxamide
CID 128969887
N-methyl-2-(2-methylimidazol-1-yl)-N-[[(2S,3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-2-yl]methyl]acetamide
CID 132401248
N-methyl-2-(2-methylimidazol-1-yl)-N-[[(2S,3S)-3-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]acetamide
CID 132401403
N-methyl-N-[[(2S,3S)-3-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methyl]pyrazin-2-amine
CID 132402846
N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyrazin-2-amine
CID 132403055
N-[[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 137870139
3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 137879508

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine (CID 167847471) is 5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine is FC(F)(F)CNc1n[nH]c([C@@H]2OCC[C@@H]2Cn2ccnc2)n1.
What is the InChIKey of 5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is UXABBKATOBTFSV-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H15F3N6O/c13-12(14,15)6-17-11-18-10(19-20-11)9-8(1-4-22-9)5-21-3-2-16-7-21/h2-3,7-9H,1,4-6H2,(H2,17,18,19,20)/t8-,9-/m1/s1.
What are the key properties of 5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 316.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 167847471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).