2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid

C9H15N5O3 — CID 113314112

IUPAC2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cn1cc(CN)nn1)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-2-7(9(16)17)11-8(15)5-14-4-6(3-10)12-13-14/h4,7H,2-3,5,10H2,1H3,(H,11,15)(H,16,17)
InChIKeyLUGVQVAQPWYGND-UHFFFAOYSA-N
MW241.25 g/mol
LogP-1.28
Rot. Bonds6

About 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid

2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid (PubChem CID 113314112) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid
PubChem CID113314112
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cn1cc(CN)nn1)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-2-7(9(16)17)11-8(15)5-14-4-6(3-10)12-13-14/h4,7H,2-3,5,10H2,1H3,(H,11,15)(H,16,17)
InChIKeyLUGVQVAQPWYGND-UHFFFAOYSA-N
XLogP-1.28
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid
CID 113314121
(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911
2-[4-(aminomethyl)triazol-1-yl]-N-(ethylcarbamoyl)acetamide
CID 62054135
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N-ethyl-N-methylpropanamide
CID 103109183
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 115459105
2-[4-(aminomethyl)triazol-1-yl]-N-(1-methoxypentan-2-yl)acetamide
CID 113314205
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255
3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid
CID 106109016
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid (CID 113314112) is 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid is CCC(NC(=O)Cn1cc(CN)nn1)C(=O)O.
What is the InChIKey of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid?
The InChIKey is LUGVQVAQPWYGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-2-7(9(16)17)11-8(15)5-14-4-6(3-10)12-13-14/h4,7H,2-3,5,10H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid?
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid has a molecular weight of 241.25 g/mol, XLogP of -1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 113314112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).