3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid

C14H14ClN3O2 — CID 114788133

IUPAC3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid
SMILESCc1nnc(C(Cc2ccc(Cl)cc2)C(=O)O)nc1C
InChIInChI=1S/C14H14ClN3O2/c1-8-9(2)17-18-13(16-8)12(14(19)20)7-10-3-5-11(15)6-4-10/h3-6,12H,7H2,1-2H3,(H,19,20)
InChIKeyXFLQYNLJJYBHTP-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.55
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid

3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid (PubChem CID 114788133) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid
PubChem CID114788133
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid
SMILESCc1nnc(C(Cc2ccc(Cl)cc2)C(=O)O)nc1C
InChIInChI=1S/C14H14ClN3O2/c1-8-9(2)17-18-13(16-8)12(14(19)20)7-10-3-5-11(15)6-4-10/h3-6,12H,7H2,1-2H3,(H,19,20)
InChIKeyXFLQYNLJJYBHTP-UHFFFAOYSA-N
XLogP2.55
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid (CID 114788133) is 3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid is Cc1nnc(C(Cc2ccc(Cl)cc2)C(=O)O)nc1C.
What is the InChIKey of 3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid?
The InChIKey is XFLQYNLJJYBHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-8-9(2)17-18-13(16-8)12(14(19)20)7-10-3-5-11(15)6-4-10/h3-6,12H,7H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid?
3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid has a molecular weight of 291.74 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoic acid is sourced from PubChem (CID 114788133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).