2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid

C7H12N4O2 — CID 82406730

IUPAC2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid
SMILESCc1n[nH]nc1CC(CN)C(=O)O
InChIInChI=1S/C7H12N4O2/c1-4-6(10-11-9-4)2-5(3-8)7(12)13/h5H,2-3,8H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyLFURCIRUVRNQEQ-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.68
Rot. Bonds4

About 2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid

2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid (PubChem CID 82406730) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid
PubChem CID82406730
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid
SMILESCc1n[nH]nc1CC(CN)C(=O)O
InChIInChI=1S/C7H12N4O2/c1-4-6(10-11-9-4)2-5(3-8)7(12)13/h5H,2-3,8H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyLFURCIRUVRNQEQ-UHFFFAOYSA-N
XLogP-0.68
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-3-(1,4-dimethylpyrazol-3-yl)propanoic acid
CID 82398939
2-(aminomethyl)-3-(6-methylpyridazin-3-yl)propanoic acid
CID 82400443
2-(aminomethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 82406292
(2R)-2-(aminomethyl)-3-(1-methylpyrazol-4-yl)propanoic acid
CID 29061487
(2R)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329583
(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329580
2-(aminomethyl)-3-fluoropropanoic acid
CID 20508331
(2R)-2-(aminomethyl)-3-hydroxypropanoic acid
CID 46936524
3-(5-ethyl-2H-triazol-4-yl)-2-methylpropanoic acid
CID 84768983
2-(aminomethyl)-3-(1,3-oxazol-5-yl)propanoic acid
CID 82412552
(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 42079765
(2R)-2-(aminomethyl)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 170897457

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid (CID 82406730) is 2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid is Cc1n[nH]nc1CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid?
The InChIKey is LFURCIRUVRNQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-4-6(10-11-9-4)2-5(3-8)7(12)13/h5H,2-3,8H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid?
2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid has a molecular weight of 184.20 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid is sourced from PubChem (CID 82406730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).