3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid

C11H11ClN4O2 — CID 117420645

IUPAC3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C11H11ClN4O2/c12-9-3-7(8(4-13)11(17)18)1-2-10(9)16-6-14-5-15-16/h1-3,5-6,8H,4,13H2,(H,17,18)
InChIKeyNQIKXSBANFMBCK-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.05
Rot. Bonds4

About 3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid

3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid (PubChem CID 117420645) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
PubChem CID117420645
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C11H11ClN4O2/c12-9-3-7(8(4-13)11(17)18)1-2-10(9)16-6-14-5-15-16/h1-3,5-6,8H,4,13H2,(H,17,18)
InChIKeyNQIKXSBANFMBCK-UHFFFAOYSA-N
XLogP1.05
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid
CID 117445136
3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile
CID 63086876
3-amino-3-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 117495911
[1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]cyclopentyl]methanamine
CID 117443432
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104
3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid
CID 117384787
2-[2-[3-chloro-4-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]benzoic acid
CID 53367715
2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
CID 168542544
2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid
CID 57320063
2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228
3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid
CID 117456082
2-hydroxy-2-[4-(1,2,4-triazol-1-yl)phenyl]acetic acid
CID 117311806

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid (CID 117420645) is 3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid is NCC(C(=O)O)c1ccc(-n2cncn2)c(Cl)c1.
What is the InChIKey of 3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
The InChIKey is NQIKXSBANFMBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c12-9-3-7(8(4-13)11(17)18)1-2-10(9)16-6-14-5-15-16/h1-3,5-6,8H,4,13H2,(H,17,18).
What are the key properties of 3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid?
3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid has a molecular weight of 266.69 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117420645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).