1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid

C10H11ClN6O3 — CID 80758877

IUPAC1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESCOc1ncc(Cl)c(NCCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C10H11ClN6O3/c1-20-10-13-4-6(11)8(14-10)12-2-3-17-5-7(9(18)19)15-16-17/h4-5H,2-3H2,1H3,(H,18,19)(H,12,13,14)
InChIKeyLXVXBBBHTHUZDQ-UHFFFAOYSA-N
MW298.69 g/mol
LogP0.54
Rot. Bonds6

About 1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 80758877) has the molecular formula C10H11ClN6O3 and a molecular weight of 298.69 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID80758877
Molecular FormulaC10H11ClN6O3
Molecular Weight298.69 g/mol
Exact Mass298.06
IUPAC Name1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESCOc1ncc(Cl)c(NCCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C10H11ClN6O3/c1-20-10-13-4-6(11)8(14-10)12-2-3-17-5-7(9(18)19)15-16-17/h4-5H,2-3H2,1H3,(H,18,19)(H,12,13,14)
InChIKeyLXVXBBBHTHUZDQ-UHFFFAOYSA-N
XLogP0.54
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid (CID 80758877) is 1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid is COc1ncc(Cl)c(NCCn2cc(C(=O)O)nn2)n1.
What is the InChIKey of 1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is LXVXBBBHTHUZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6O3/c1-20-10-13-4-6(11)8(14-10)12-2-3-17-5-7(9(18)19)15-16-17/h4-5H,2-3H2,1H3,(H,18,19)(H,12,13,14).
What are the key properties of 1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 298.69 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 80758877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).