2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid

C12H11ClN4O3 — CID 115348103

IUPAC2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)Cn1ccnn1)c1cccc(Cl)c1
InChIInChI=1S/C12H11ClN4O3/c13-9-2-1-3-10(6-9)17(8-12(19)20)11(18)7-16-5-4-14-15-16/h1-6H,7-8H2,(H,19,20)
InChIKeyIUQBZTQEAWRYFF-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.05
Rot. Bonds5

About 2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid

2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid (PubChem CID 115348103) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid
PubChem CID115348103
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)Cn1ccnn1)c1cccc(Cl)c1
InChIInChI=1S/C12H11ClN4O3/c13-9-2-1-3-10(6-9)17(8-12(19)20)11(18)7-16-5-4-14-15-16/h1-6H,7-8H2,(H,19,20)
InChIKeyIUQBZTQEAWRYFF-UHFFFAOYSA-N
XLogP1.05
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxy-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid
CID 115348095
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-(4-chloro-N-[2-(tetrazol-1-yl)acetyl]anilino)acetic acid
CID 60826492
2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
CID 66476459
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-(3-chloro-N-(6-chloropyridine-2-carbonyl)anilino)acetic acid
CID 62239396
2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
CID 63832859
2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid
CID 60832122
2-(3-chloro-N-(2-thiophen-2-ylacetyl)anilino)acetic acid
CID 60825769
2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159946
2-(3-chloro-N-[2-(cyclopropylamino)acetyl]anilino)acetic acid
CID 61159944
N-(3-chlorophenyl)-2-(tetrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71978533

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid (CID 115348103) is 2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid is O=C(O)CN(C(=O)Cn1ccnn1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid?
The InChIKey is IUQBZTQEAWRYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c13-9-2-1-3-10(6-9)17(8-12(19)20)11(18)7-16-5-4-14-15-16/h1-6H,7-8H2,(H,19,20).
What are the key properties of 2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid?
2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid has a molecular weight of 294.70 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid is sourced from PubChem (CID 115348103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).