2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid

C14H16N4O4 — CID 119231845

IUPAC2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CCn1cncn1
InChIInChI=1S/C14H16N4O4/c1-10-6-11(22-7-14(20)21)2-3-12(10)17-13(19)4-5-18-9-15-8-16-18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyUUAHNWVEXYDUJI-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.08
Rot. Bonds7

About 2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid

2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid (PubChem CID 119231845) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
PubChem CID119231845
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CCn1cncn1
InChIInChI=1S/C14H16N4O4/c1-10-6-11(22-7-14(20)21)2-3-12(10)17-13(19)4-5-18-9-15-8-16-18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyUUAHNWVEXYDUJI-UHFFFAOYSA-N
XLogP1.08
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
CID 62034643
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
N-[4-(2,3-dimethylimidazo[1,2-b][1,2,4]triazin-6-yl)-2-methylphenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 92612777
N-(2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663723
2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid
CID 119231451
2-[4-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 119231553
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(1,2,4-triazol-1-yl)propanehydrazide
CID 134024169
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102
2-[3-methyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]phenoxy]acetic acid
CID 119231317
2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid
CID 119231891
2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid
CID 119231456

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid (CID 119231845) is 2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)CCn1cncn1.
What is the InChIKey of 2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid?
The InChIKey is UUAHNWVEXYDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-10-6-11(22-7-14(20)21)2-3-12(10)17-13(19)4-5-18-9-15-8-16-18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid?
2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid has a molecular weight of 304.31 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid is sourced from PubChem (CID 119231845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).