4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole

C21H30N4O — CID 164857452

IUPAC4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
SMILESCc1cc(C)c(N2CC(C)(C)C2)cc1-c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C21H30N4O/c1-15-9-16(2)20(24-13-21(3,4)14-24)10-18(15)19-12-25(23-22-19)11-17-7-5-6-8-26-17/h9-10,12,17H,5-8,11,13-14H2,1-4H3
InChIKeyRFLHGPUJNQVEPU-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.98
Rot. Bonds4

About 4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole

4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole (PubChem CID 164857452) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
PubChem CID164857452
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
SMILESCc1cc(C)c(N2CC(C)(C)C2)cc1-c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C21H30N4O/c1-15-9-16(2)20(24-13-21(3,4)14-24)10-18(15)19-12-25(23-22-19)11-17-7-5-6-8-26-17/h9-10,12,17H,5-8,11,13-14H2,1-4H3
InChIKeyRFLHGPUJNQVEPU-UHFFFAOYSA-N
XLogP3.98
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
CID 164857153
N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
N,2-dimethyl-1-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenoxy]propan-2-amine
CID 164857817
3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
CID 164858406
CID 164857434
CID 164857434
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
CID 164857042
4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
CID 62395835
N-[[1-(oxan-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66194671
2-methyl-1-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 114202257
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
CID 164856997

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole?
The IUPAC name of 4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole (CID 164857452) is 4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole.
What is the SMILES notation for 4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole?
The canonical SMILES for 4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole is Cc1cc(C)c(N2CC(C)(C)C2)cc1-c1cn(CC2CCCCO2)nn1.
What is the InChIKey of 4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole?
The InChIKey is RFLHGPUJNQVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15-9-16(2)20(24-13-21(3,4)14-24)10-18(15)19-12-25(23-22-19)11-17-7-5-6-8-26-17/h9-10,12,17H,5-8,11,13-14H2,1-4H3.
What are the key properties of 4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole?
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole has a molecular weight of 354.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole is sourced from PubChem (CID 164857452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).