4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid

C12H14N4O2 — CID 117367766

IUPAC4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(-n2nccn2)cc1
InChIInChI=1S/C12H14N4O2/c13-11(5-6-12(17)18)9-1-3-10(4-2-9)16-14-7-8-15-16/h1-4,7-8,11H,5-6,13H2,(H,17,18)
InChIKeyKHBWZATTWQSEAY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.13
Rot. Bonds5

About 4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid

4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid (PubChem CID 117367766) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid
PubChem CID117367766
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(-n2nccn2)cc1
InChIInChI=1S/C12H14N4O2/c13-11(5-6-12(17)18)9-1-3-10(4-2-9)16-14-7-8-15-16/h1-4,7-8,11H,5-6,13H2,(H,17,18)
InChIKeyKHBWZATTWQSEAY-UHFFFAOYSA-N
XLogP1.13
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid
CID 117365098
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
4-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 117410844
4-amino-4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
CID 117370535
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid
CID 117444269
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
(4S)-4-amino-4-(6-amino-3-pyridinyl)butanoic acid
CID 55269109
4-amino-4-[4-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117415418
4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
CID 117364214

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid (CID 117367766) is 4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid is NC(CCC(=O)O)c1ccc(-n2nccn2)cc1.
What is the InChIKey of 4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid?
The InChIKey is KHBWZATTWQSEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-11(5-6-12(17)18)9-1-3-10(4-2-9)16-14-7-8-15-16/h1-4,7-8,11H,5-6,13H2,(H,17,18).
What are the key properties of 4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid?
4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(triazol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 117367766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).