2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid

C10H6N4O3 — CID 116689956

IUPAC2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-n3cncn3)oc2c1
InChIInChI=1S/C10H6N4O3/c15-9(16)6-1-2-7-8(3-6)17-10(13-7)14-5-11-4-12-14/h1-5H,(H,15,16)
InChIKeyHTTBKBRZDVUNPN-UHFFFAOYSA-N
MW230.18 g/mol
LogP1.11
Rot. Bonds2

About 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid

2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116689956) has the molecular formula C10H6N4O3 and a molecular weight of 230.18 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116689956
Molecular FormulaC10H6N4O3
Molecular Weight230.18 g/mol
Exact Mass230.04
IUPAC Name2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-n3cncn3)oc2c1
InChIInChI=1S/C10H6N4O3/c15-9(16)6-1-2-7-8(3-6)17-10(13-7)14-5-11-4-12-14/h1-5H,(H,15,16)
InChIKeyHTTBKBRZDVUNPN-UHFFFAOYSA-N
XLogP1.11
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid (CID 116689956) is 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-n3cncn3)oc2c1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is HTTBKBRZDVUNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O3/c15-9(16)6-1-2-7-8(3-6)17-10(13-7)14-5-11-4-12-14/h1-5H,(H,15,16).
What are the key properties of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 230.18 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116689956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).