2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid

C14H16N4O3 — CID 136688065

IUPAC2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
SMILESCOc1cccc(C2CNc3nc(CC(=O)O)nn3C2)c1
InChIInChI=1S/C14H16N4O3/c1-21-11-4-2-3-9(5-11)10-7-15-14-16-12(6-13(19)20)17-18(14)8-10/h2-5,10H,6-8H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyFPVPRCFRCMPWRI-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.12
Rot. Bonds4

About 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid

2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid (PubChem CID 136688065) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
PubChem CID136688065
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
SMILESCOc1cccc(C2CNc3nc(CC(=O)O)nn3C2)c1
InChIInChI=1S/C14H16N4O3/c1-21-11-4-2-3-9(5-11)10-7-15-14-16-12(6-13(19)20)17-18(14)8-10/h2-5,10H,6-8H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyFPVPRCFRCMPWRI-UHFFFAOYSA-N
XLogP1.12
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid with MolForge

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Related Compounds

5-(3-methoxyphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
CID 136841533
2-[4-(3-methoxyphenyl)piperidin-1-yl]acetic acid
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tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
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1-[(3R)-3-(3-methoxyphenyl)piperidin-1-yl]propan-1-one
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CID 110479220
4-[4-(3-methoxyphenyl)piperidin-1-yl]butanoic acid
CID 119135089
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
2-(3-methoxyphenyl)azetidine-3-carboxylic acid
CID 105460068
1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 110460440
2-(3,5-dimethylpyrazol-1-yl)-1-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
CID 165419182
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid (CID 136688065) is 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid is COc1cccc(C2CNc3nc(CC(=O)O)nn3C2)c1.
What is the InChIKey of 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
The InChIKey is FPVPRCFRCMPWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-21-11-4-2-3-9(5-11)10-7-15-14-16-12(6-13(19)20)17-18(14)8-10/h2-5,10H,6-8H2,1H3,(H,19,20)(H,15,16,17).
What are the key properties of 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid has a molecular weight of 288.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 136688065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).