2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

C9H14N4O3 — CID 43469556

IUPAC2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-2-7(9(15)16)12-8(14)3-4-13-6-10-5-11-13/h5-7H,2-4H2,1H3,(H,12,14)(H,15,16)
InChIKeyBCWDEXATIAWOTD-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.35
Rot. Bonds6

About 2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43469556) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
PubChem CID43469556
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-2-7(9(15)16)12-8(14)3-4-13-6-10-5-11-13/h5-7H,2-4H2,1H3,(H,12,14)(H,15,16)
InChIKeyBCWDEXATIAWOTD-UHFFFAOYSA-N
XLogP-0.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 28788825
3,3-dimethyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43467801
N-(1-hydroxypentan-3-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 115735088
2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid
CID 65218713
N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 99628577
N-[(2R)-2-hydroxypropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 83032454
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 134036644
N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47138932
3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 43211205
N-(2-aminopropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63733343
N-(4-hydroxy-1-methoxybutan-2-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103799249
(2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide
CID 131948202

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (CID 43469556) is 2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is CCC(NC(=O)CCn1cncn1)C(=O)O.
What is the InChIKey of 2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is BCWDEXATIAWOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-7(9(15)16)12-8(14)3-4-13-6-10-5-11-13/h5-7H,2-4H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43469556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).