1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid

C10H10ClN7O3 — CID 79310124

IUPAC1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCOc1nc(Cl)nc(N2CC(n3cc(C(=O)O)nn3)C2)n1
InChIInChI=1S/C10H10ClN7O3/c1-21-10-13-8(11)12-9(14-10)17-2-5(3-17)18-4-6(7(19)20)15-16-18/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyAGPXCMZENXSAFT-UHFFFAOYSA-N
MW311.69 g/mol
LogP-0.12
Rot. Bonds4

About 1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79310124) has the molecular formula C10H10ClN7O3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79310124
Molecular FormulaC10H10ClN7O3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Name1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCOc1nc(Cl)nc(N2CC(n3cc(C(=O)O)nn3)C2)n1
InChIInChI=1S/C10H10ClN7O3/c1-21-10-13-8(11)12-9(14-10)17-2-5(3-17)18-4-6(7(19)20)15-16-18/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyAGPXCMZENXSAFT-UHFFFAOYSA-N
XLogP-0.12
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79310124) is 1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid is COc1nc(Cl)nc(N2CC(n3cc(C(=O)O)nn3)C2)n1.
What is the InChIKey of 1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is AGPXCMZENXSAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN7O3/c1-21-10-13-8(11)12-9(14-10)17-2-5(3-17)18-4-6(7(19)20)15-16-18/h4-5H,2-3H2,1H3,(H,19,20).
What are the key properties of 1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 311.69 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79310124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).