4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid

C14H14ClN3O3 — CID 105363210

IUPAC4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid
SMILESCCc1nnc(Oc2cc(Cl)ccc2C(=O)O)nc1CC
InChIInChI=1S/C14H14ClN3O3/c1-3-10-11(4-2)17-18-14(16-10)21-12-7-8(15)5-6-9(12)13(19)20/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyFXYBQHIZJDDXSR-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.14
Rot. Bonds5

About 4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid

4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid (PubChem CID 105363210) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid
PubChem CID105363210
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid
SMILESCCc1nnc(Oc2cc(Cl)ccc2C(=O)O)nc1CC
InChIInChI=1S/C14H14ClN3O3/c1-3-10-11(4-2)17-18-14(16-10)21-12-7-8(15)5-6-9(12)13(19)20/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyFXYBQHIZJDDXSR-UHFFFAOYSA-N
XLogP3.14
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-methylbenzoic acid
CID 105363214
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
[4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]phenyl]methanamine
CID 105363242
4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid
CID 107553002
4-chloro-2-(2-propoxyphenoxy)benzoic acid
CID 63082699
4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)oxy]benzoic acid
CID 61396038
2-(1,2,4-benzotriazin-3-yloxy)-5-chlorobenzoic acid
CID 103204904
4-chloro-2-methylsulfonyloxybenzoic acid
CID 18977944
4-chloro-2-(4-iodophenoxy)benzoic acid
CID 63514896
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224
2-(4-bromophenoxy)-4-chlorobenzoic acid
CID 55225362
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid
CID 65274956

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid?
The IUPAC name of 4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid (CID 105363210) is 4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid?
The canonical SMILES for 4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid is CCc1nnc(Oc2cc(Cl)ccc2C(=O)O)nc1CC.
What is the InChIKey of 4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid?
The InChIKey is FXYBQHIZJDDXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-3-10-11(4-2)17-18-14(16-10)21-12-7-8(15)5-6-9(12)13(19)20/h5-7H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid?
4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid has a molecular weight of 307.74 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid is sourced from PubChem (CID 105363210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).