2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid

C14H16N4O4 — CID 167761393

IUPAC2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid
SMILESCC(C)c1nc(NC(=O)c2ccc(OCC(=O)O)cc2)n[nH]1
InChIInChI=1S/C14H16N4O4/c1-8(2)12-15-14(18-17-12)16-13(21)9-3-5-10(6-4-9)22-7-11(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)(H2,15,16,17,18,21)
InChIKeyQMFFKOQTHYXEQW-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.64
Rot. Bonds6

About 2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid

2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid (PubChem CID 167761393) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid
PubChem CID167761393
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid
SMILESCC(C)c1nc(NC(=O)c2ccc(OCC(=O)O)cc2)n[nH]1
InChIInChI=1S/C14H16N4O4/c1-8(2)12-15-14(18-17-12)16-13(21)9-3-5-10(6-4-9)22-7-11(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)(H2,15,16,17,18,21)
InChIKeyQMFFKOQTHYXEQW-UHFFFAOYSA-N
XLogP1.64
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-methyl-1H-1,2,4-triazol-3-yl)-4-propoxybenzamide
CID 78927673
2-[4-(phenylcarbamoyl)phenoxy]acetic acid
CID 28762607
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 23093084
2-(4-benzamidophenoxy)acetic acid
CID 3830392
2-[4-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]acetic acid
CID 1336713
3-bromo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide
CID 71975369
4-ethoxy-N-[3-methyl-1-oxo-1-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butan-2-yl]benzamide
CID 134023044
2-[4-(2-aminopropanoyl)phenoxy]acetic acid;hydrochloride
CID 67570371
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(2-methylpropoxy)benzamide
CID 108733030
2-[4-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]phenoxy]acetic acid
CID 146107303
3,4-diethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 78928120
4-ethoxy-N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]benzamide
CID 47038574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid (CID 167761393) is 2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid is CC(C)c1nc(NC(=O)c2ccc(OCC(=O)O)cc2)n[nH]1.
What is the InChIKey of 2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid?
The InChIKey is QMFFKOQTHYXEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-8(2)12-15-14(18-17-12)16-13(21)9-3-5-10(6-4-9)22-7-11(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)(H2,15,16,17,18,21).
What are the key properties of 2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid?
2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid has a molecular weight of 304.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 167761393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).