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

C9H14N4O3 — CID 81456321

IUPAC4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Cn1ccnn1
InChIInChI=1S/C9H14N4O3/c1-12(5-2-3-9(15)16)8(14)7-13-6-4-10-11-13/h4,6H,2-3,5,7H2,1H3,(H,15,16)
InChIKeyYYNAFMLCNYJTLY-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.40
Rot. Bonds6

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

4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 81456321) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid
PubChem CID81456321
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Cn1ccnn1
InChIInChI=1S/C9H14N4O3/c1-12(5-2-3-9(15)16)8(14)7-13-6-4-10-11-13/h4,6H,2-3,5,7H2,1H3,(H,15,16)
InChIKeyYYNAFMLCNYJTLY-UHFFFAOYSA-N
XLogP-0.40
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methyl-N-[2-(triazol-1-yl)acetyl]anilino)propanoic acid
CID 115348094
17-(triazol-1-yl)heptadecanoic acid
CID 69480410
propanoic acid;4-(triazol-1-yl)butanoic acid
CID 175246516
2-[tert-butyl-[2-(triazol-1-yl)acetyl]amino]acetic acid
CID 115348234
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide
CID 115348341
5-[[2-(triazol-1-yl)acetyl]amino]hexanoic acid
CID 82855163
(Z)-3-(dimethylamino)-2-(triazol-1-ylmethyl)prop-2-enoic acid
CID 174741915
N-(3-aminopropyl)-N-benzyl-2-(triazol-1-yl)acetamide
CID 107366214
N-butyl-N-(2-hydroxyethyl)-2-(triazol-1-yl)acetamide
CID 115348316
4-[methyl-[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119173060
N-[(3-bromophenyl)methyl]-N-methyl-2-(triazol-1-yl)acetamide
CID 79832663
2-[carboxymethyl-[3-(triazol-1-yl)propanoyl]amino]acetic acid
CID 63651478

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid (CID 81456321) is 4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)Cn1ccnn1.
What is the InChIKey of 4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is YYNAFMLCNYJTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-12(5-2-3-9(15)16)8(14)7-13-6-4-10-11-13/h4,6H,2-3,5,7H2,1H3,(H,15,16).
What are the key properties of 4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid?
4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(triazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 81456321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).