3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole

C10H13N5O — CID 169090811

IUPAC3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C([C@@H]2CCO2)n2ccnc2)n[nH]1
InChIInChI=1S/C10H13N5O/c1-7-12-10(14-13-7)9(8-2-5-16-8)15-4-3-11-6-15/h3-4,6,8-9H,2,5H2,1H3,(H,12,13,14)/t8-,9?/m0/s1
InChIKeyFMEULIDRPZHLCC-IENPIDJESA-N
MW219.25 g/mol
LogP0.69
Rot. Bonds3

About 3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole

3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 169090811) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is 3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole
PubChem CID169090811
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C([C@@H]2CCO2)n2ccnc2)n[nH]1
InChIInChI=1S/C10H13N5O/c1-7-12-10(14-13-7)9(8-2-5-16-8)15-4-3-11-6-15/h3-4,6,8-9H,2,5H2,1H3,(H,12,13,14)/t8-,9?/m0/s1
InChIKeyFMEULIDRPZHLCC-IENPIDJESA-N
XLogP0.69
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-ethylimidazol-2-yl)methyl]-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine
CID 71928118
3-cyclopropyl-5-[[2-[(1S)-1-ethoxyethyl]imidazol-1-yl]methyl]-1H-1,2,4-triazole
CID 97881590
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
5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
CID 167847471
5-[2-[1-(2-methoxyethyl)imidazol-2-yl]ethyl]-1H-1,2,4-triazole
CID 173073541
4-[(1-methylimidazol-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 72122745
5-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
CID 77088644
3-cyclopropyl-5-[[2-(1-ethoxyethyl)imidazol-1-yl]methyl]-1H-1,2,4-triazole
CID 86793083
(2S)-4-[(1-methylimidazol-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 96101698
(2R)-4-[(1-methylimidazol-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 96101700

Frequently Asked Questions

What is the IUPAC name of 3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole (CID 169090811) is 3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(C([C@@H]2CCO2)n2ccnc2)n[nH]1.
What is the InChIKey of 3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is FMEULIDRPZHLCC-IENPIDJESA-N. The full InChI is InChI=1S/C10H13N5O/c1-7-12-10(14-13-7)9(8-2-5-16-8)15-4-3-11-6-15/h3-4,6,8-9H,2,5H2,1H3,(H,12,13,14)/t8-,9?/m0/s1.
What are the key properties of 3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole?
3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 219.25 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 169090811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).