1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid

C15H9ClF3N5O3 — CID 170609018

IUPAC1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2ncc(OCc3c(Cl)cccc3C(F)(F)F)cn2)n1
InChIInChI=1S/C15H9ClF3N5O3/c16-11-3-1-2-10(15(17,18)19)9(11)6-27-8-4-20-14(21-5-8)24-7-22-12(23-24)13(25)26/h1-5,7H,6H2,(H,25,26)
InChIKeyDLMMPOGXIAPURF-UHFFFAOYSA-N
MW399.72 g/mol
LogP3.01
Rot. Bonds5

About 1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid

1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 170609018) has the molecular formula C15H9ClF3N5O3 and a molecular weight of 399.72 g/mol. Its IUPAC name is 1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid
PubChem CID170609018
Molecular FormulaC15H9ClF3N5O3
Molecular Weight399.72 g/mol
Exact Mass399.03
IUPAC Name1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(-c2ncc(OCc3c(Cl)cccc3C(F)(F)F)cn2)n1
InChIInChI=1S/C15H9ClF3N5O3/c16-11-3-1-2-10(15(17,18)19)9(11)6-27-8-4-20-14(21-5-8)24-7-22-12(23-24)13(25)26/h1-5,7H,6H2,(H,25,26)
InChIKeyDLMMPOGXIAPURF-UHFFFAOYSA-N
XLogP3.01
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid (CID 170609018) is 1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(-c2ncc(OCc3c(Cl)cccc3C(F)(F)F)cn2)n1.
What is the InChIKey of 1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is DLMMPOGXIAPURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N5O3/c16-11-3-1-2-10(15(17,18)19)9(11)6-27-8-4-20-14(21-5-8)24-7-22-12(23-24)13(25)26/h1-5,7H,6H2,(H,25,26).
What are the key properties of 1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid?
1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 399.72 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 170609018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).