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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]butan-2-ol
CID 167780197
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-benzoxazol-2-amine
CID 133422903
2-[2-[(1,3-benzoxazol-2-ylamino)methyl]phenyl]acetic acid
CID 81313394
N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-2-amine
CID 55023477
3-[4-[[[(1R,2R,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]methyl]triazol-1-yl]cyclobutane-1-carboxylic acid
CID 166314596
4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
CID 114285537
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
2-(1,3-benzoxazol-2-ylamino)-N,N-dimethylacetamide
CID 60707856
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
1-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]pyrazole-4-carboxamide
CID 126900944
2-(1,3-benzoxazol-2-ylamino)-N-tert-butylacetamide
CID 36581358
3-[(1,3-benzoxazol-2-ylamino)methyl]phenol
CID 22241271

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).