2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid

C17H18N4O5 — CID 74239684

IUPAC2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCOCc1c(-c2nc(COc3ccccc3)nn2CC(=O)O)noc1C
InChIInChI=1S/C17H18N4O5/c1-11-13(9-24-2)16(20-26-11)17-18-14(19-21(17)8-15(22)23)10-25-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,22,23)
InChIKeyOVHCTXWPHGCTBM-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.05
Rot. Bonds8

About 2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid

2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74239684) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID74239684
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCOCc1c(-c2nc(COc3ccccc3)nn2CC(=O)O)noc1C
InChIInChI=1S/C17H18N4O5/c1-11-13(9-24-2)16(20-26-11)17-18-14(19-21(17)8-15(22)23)10-25-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,22,23)
InChIKeyOVHCTXWPHGCTBM-UHFFFAOYSA-N
XLogP2.05
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313
4-(methoxymethyl)-3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole
CID 72845253
4-(methoxymethyl)-5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazole
CID 147938955
2-[3-[(3-fluorophenoxy)methyl]-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
CID 74235512
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
CID 19488145
1-[4-methyl-2-(phenoxymethyl)pyrimidin-5-yl]ethanone
CID 62771886
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,5-dimethyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
CID 19488120
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid
CID 82512631
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-phenoxyethyl)urea
CID 47863203
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-ethyl-N-phenylacetamide
CID 43025463
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 46533896
methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 156757058

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid (CID 74239684) is 2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid is COCc1c(-c2nc(COc3ccccc3)nn2CC(=O)O)noc1C.
What is the InChIKey of 2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is OVHCTXWPHGCTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-11-13(9-24-2)16(20-26-11)17-18-14(19-21(17)8-15(22)23)10-25-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid?
2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 358.35 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74239684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).