2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid

C14H12N4O3 — CID 70797067

IUPAC2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid
SMILESNc1n[nH]nc1-c1ccc(OCC(=O)O)c2ccccc12
InChIInChI=1S/C14H12N4O3/c15-14-13(16-18-17-14)10-5-6-11(21-7-12(19)20)9-4-2-1-3-8(9)10/h1-6H,7H2,(H,19,20)(H3,15,16,17,18)
InChIKeyNYITZFZGKJHNDD-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.67
Rot. Bonds4

About 2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid

2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid (PubChem CID 70797067) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid
PubChem CID70797067
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid
SMILESNc1n[nH]nc1-c1ccc(OCC(=O)O)c2ccccc12
InChIInChI=1S/C14H12N4O3/c15-14-13(16-18-17-14)10-5-6-11(21-7-12(19)20)9-4-2-1-3-8(9)10/h1-6H,7H2,(H,19,20)(H3,15,16,17,18)
InChIKeyNYITZFZGKJHNDD-UHFFFAOYSA-N
XLogP1.67
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid (CID 70797067) is 2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid is Nc1n[nH]nc1-c1ccc(OCC(=O)O)c2ccccc12.
What is the InChIKey of 2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid?
The InChIKey is NYITZFZGKJHNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c15-14-13(16-18-17-14)10-5-6-11(21-7-12(19)20)9-4-2-1-3-8(9)10/h1-6H,7H2,(H,19,20)(H3,15,16,17,18).
What are the key properties of 2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid?
2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid has a molecular weight of 284.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 70797067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).