2-[1-(3-aminopropyl)triazol-4-yl]acetic acid

C7H12N4O2 — CID 107461829

IUPAC2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
SMILESNCCCn1cc(CC(=O)O)nn1
InChIInChI=1S/C7H12N4O2/c8-2-1-3-11-5-6(9-10-11)4-7(12)13/h5H,1-4,8H2,(H,12,13)
InChIKeyMEOKPUANPAPPCB-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.75
Rot. Bonds5

About 2-[1-(3-aminopropyl)triazol-4-yl]acetic acid

2-[1-(3-aminopropyl)triazol-4-yl]acetic acid (PubChem CID 107461829) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-[1-(3-aminopropyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
PubChem CID107461829
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
SMILESNCCCn1cc(CC(=O)O)nn1
InChIInChI=1S/C7H12N4O2/c8-2-1-3-11-5-6(9-10-11)4-7(12)13/h5H,1-4,8H2,(H,12,13)
InChIKeyMEOKPUANPAPPCB-UHFFFAOYSA-N
XLogP-0.75
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
CID 107461478
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid
CID 107461470
2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461319
2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid
CID 107461840
2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid
CID 107461459
3-[1-(3-aminopropyl)triazol-4-yl]-N-methylpropanamide
CID 139444913
2-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]acetic acid
CID 107461395
N-[2-[1-(3-aminopropyl)triazol-4-yl]ethyl]propanamide;ethane
CID 163400080

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminopropyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-aminopropyl)triazol-4-yl]acetic acid (CID 107461829) is 2-[1-(3-aminopropyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-aminopropyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-aminopropyl)triazol-4-yl]acetic acid is NCCCn1cc(CC(=O)O)nn1.
What is the InChIKey of 2-[1-(3-aminopropyl)triazol-4-yl]acetic acid?
The InChIKey is MEOKPUANPAPPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c8-2-1-3-11-5-6(9-10-11)4-7(12)13/h5H,1-4,8H2,(H,12,13).
What are the key properties of 2-[1-(3-aminopropyl)triazol-4-yl]acetic acid?
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid has a molecular weight of 184.20 g/mol, XLogP of -0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminopropyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).