5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C14H9ClFN5O3 — CID 59461241

IUPAC5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)O)n2ncnc2n1
InChIInChI=1S/C14H9ClFN5O3/c15-8-3-7(1-2-9(8)16)5-17-12(22)10-4-11(13(23)24)21-14(20-10)18-6-19-21/h1-4,6H,5H2,(H,17,22)(H,23,24)
InChIKeyUBWXJKSXZSJZKV-UHFFFAOYSA-N
MW349.71 g/mol
LogP1.54
Rot. Bonds4

About 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 59461241) has the molecular formula C14H9ClFN5O3 and a molecular weight of 349.71 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID59461241
Molecular FormulaC14H9ClFN5O3
Molecular Weight349.71 g/mol
Exact Mass349.04
IUPAC Name5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)O)n2ncnc2n1
InChIInChI=1S/C14H9ClFN5O3/c15-8-3-7(1-2-9(8)16)5-17-12(22)10-4-11(13(23)24)21-14(20-10)18-6-19-21/h1-4,6H,5H2,(H,17,22)(H,23,24)
InChIKeyUBWXJKSXZSJZKV-UHFFFAOYSA-N
XLogP1.54
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.71
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 59461241) is 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)O)n2ncnc2n1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is UBWXJKSXZSJZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN5O3/c15-8-3-7(1-2-9(8)16)5-17-12(22)10-4-11(13(23)24)21-14(20-10)18-6-19-21/h1-4,6H,5H2,(H,17,22)(H,23,24).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 349.71 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 59461241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).