3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid

C15H15N5O3 — CID 167827740

IUPAC3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(n2cc(CNc3nc4ccccc4o3)nn2)C1
InChIInChI=1S/C15H15N5O3/c21-14(22)9-5-11(6-9)20-8-10(18-19-20)7-16-15-17-12-3-1-2-4-13(12)23-15/h1-4,8-9,11H,5-7H2,(H,16,17)(H,21,22)
InChIKeyFEGZOFBSAUHTFD-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.07
Rot. Bonds5

About 3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid

3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 167827740) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID167827740
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(n2cc(CNc3nc4ccccc4o3)nn2)C1
InChIInChI=1S/C15H15N5O3/c21-14(22)9-5-11(6-9)20-8-10(18-19-20)7-16-15-17-12-3-1-2-4-13(12)23-15/h1-4,8-9,11H,5-7H2,(H,16,17)(H,21,22)
InChIKeyFEGZOFBSAUHTFD-UHFFFAOYSA-N
XLogP2.07
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid (CID 167827740) is 3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(n2cc(CNc3nc4ccccc4o3)nn2)C1.
What is the InChIKey of 3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is FEGZOFBSAUHTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c21-14(22)9-5-11(6-9)20-8-10(18-19-20)7-16-15-17-12-3-1-2-4-13(12)23-15/h1-4,8-9,11H,5-7H2,(H,16,17)(H,21,22).
What are the key properties of 3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid?
3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 313.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167827740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).