2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid

C16H18ClN3O4 — CID 20538615

IUPAC2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C16H18ClN3O4/c1-3-8-16(2,15(22)23)13(21)14(20-10-18-9-19-20)24-12-6-4-11(17)5-7-12/h4-7,9-10,14H,3,8H2,1-2H3,(H,22,23)
InChIKeyNDWMTHLINQZDEZ-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.97
Rot. Bonds8

About 2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid

2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid (PubChem CID 20538615) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
PubChem CID20538615
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C16H18ClN3O4/c1-3-8-16(2,15(22)23)13(21)14(20-10-18-9-19-20)24-12-6-4-11(17)5-7-12/h4-7,9-10,14H,3,8H2,1-2H3,(H,22,23)
InChIKeyNDWMTHLINQZDEZ-UHFFFAOYSA-N
XLogP2.97
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 67920676
1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13322931
[9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate
CID 70590276
1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 15574968
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
CID 67762400
1-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]cyclohexane-1-carboxylic acid
CID 20538652
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
CID 70524751
(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
CID 679161
copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
CID 139204318

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid?
The IUPAC name of 2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid (CID 20538615) is 2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid is CCCC(C)(C(=O)O)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid?
The InChIKey is NDWMTHLINQZDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-3-8-16(2,15(22)23)13(21)14(20-10-18-9-19-20)24-12-6-4-11(17)5-7-12/h4-7,9-10,14H,3,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid?
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid has a molecular weight of 351.79 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid is sourced from PubChem (CID 20538615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).