6-[4-(aminomethyl)triazol-1-yl]hexanoic acid

C9H16N4O2 — CID 132577398

IUPAC6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
SMILESNCc1cn(CCCCCC(=O)O)nn1
InChIInChI=1S/C9H16N4O2/c10-6-8-7-13(12-11-8)5-3-1-2-4-9(14)15/h7H,1-6,10H2,(H,14,15)
InChIKeyNEJVRINHCYIAFA-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.38
Rot. Bonds7

About 6-[4-(aminomethyl)triazol-1-yl]hexanoic acid

6-[4-(aminomethyl)triazol-1-yl]hexanoic acid (PubChem CID 132577398) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 6-[4-(aminomethyl)triazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
PubChem CID132577398
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
SMILESNCc1cn(CCCCCC(=O)O)nn1
InChIInChI=1S/C9H16N4O2/c10-6-8-7-13(12-11-8)5-3-1-2-4-9(14)15/h7H,1-6,10H2,(H,14,15)
InChIKeyNEJVRINHCYIAFA-UHFFFAOYSA-N
XLogP0.38
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857
2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
3-[4-(aminomethyl)triazol-1-yl]-N-carbamoylpropanamide
CID 62053982
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
1-[4-(aminomethyl)triazol-1-yl]nonan-2-one
CID 116599685
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307

Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)triazol-1-yl]hexanoic acid?
The IUPAC name of 6-[4-(aminomethyl)triazol-1-yl]hexanoic acid (CID 132577398) is 6-[4-(aminomethyl)triazol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-(aminomethyl)triazol-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-(aminomethyl)triazol-1-yl]hexanoic acid is NCc1cn(CCCCCC(=O)O)nn1.
What is the InChIKey of 6-[4-(aminomethyl)triazol-1-yl]hexanoic acid?
The InChIKey is NEJVRINHCYIAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c10-6-8-7-13(12-11-8)5-3-1-2-4-9(14)15/h7H,1-6,10H2,(H,14,15).
What are the key properties of 6-[4-(aminomethyl)triazol-1-yl]hexanoic acid?
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)triazol-1-yl]hexanoic acid is sourced from PubChem (CID 132577398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).