2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide

C16H22N4O3 — CID 131921168

IUPAC2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(C)(O)Cn1nc(CC(N)=O)nc1COCc1ccccc1
InChIInChI=1S/C16H22N4O3/c1-16(2,22)11-20-15(18-14(19-20)8-13(17)21)10-23-9-12-6-4-3-5-7-12/h3-7,22H,8-11H2,1-2H3,(H2,17,21)
InChIKeyNAQHVHHWDBTJLT-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.79
Rot. Bonds8

About 2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide

2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 131921168) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID131921168
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(C)(O)Cn1nc(CC(N)=O)nc1COCc1ccccc1
InChIInChI=1S/C16H22N4O3/c1-16(2,22)11-20-15(18-14(19-20)8-13(17)21)10-23-9-12-6-4-3-5-7-12/h3-7,22H,8-11H2,1-2H3,(H2,17,21)
InChIKeyNAQHVHHWDBTJLT-UHFFFAOYSA-N
XLogP0.79
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-[5-[(4-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 131920197
3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131904787
acetic acid;phenylmethoxymethylbenzene
CID 175214238
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
CID 175175859
5-amino-1-ethyl-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 22449387
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
2-(2-methyl-2-phenylmethoxypropyl)pyrazole-3-carboxylic acid
CID 137425491
ethane;phenylmethoxymethylbenzene
CID 90943549

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide (CID 131921168) is 2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide is CC(C)(O)Cn1nc(CC(N)=O)nc1COCc1ccccc1.
What is the InChIKey of 2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is NAQHVHHWDBTJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-16(2,22)11-20-15(18-14(19-20)8-13(17)21)10-23-9-12-6-4-3-5-7-12/h3-7,22H,8-11H2,1-2H3,(H2,17,21).
What are the key properties of 2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide?
2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 318.38 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 131921168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).