3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid

C10H15N5O3 — CID 55244447

IUPAC3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C10H15N5O3/c16-8(17)1-2-14-3-5-15(6-4-14)10(18)9-11-7-12-13-9/h7H,1-6H2,(H,16,17)(H,11,12,13)
InChIKeyZPPQBQNZMNCCQH-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.96
Rot. Bonds4

About 3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid

3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 55244447) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID55244447
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C10H15N5O3/c16-8(17)1-2-14-3-5-15(6-4-14)10(18)9-11-7-12-13-9/h7H,1-6H2,(H,16,17)(H,11,12,13)
InChIKeyZPPQBQNZMNCCQH-UHFFFAOYSA-N
XLogP-0.96
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid (CID 55244447) is 3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)c2ncn[nH]2)CC1.
What is the InChIKey of 3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is ZPPQBQNZMNCCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c16-8(17)1-2-14-3-5-15(6-4-14)10(18)9-11-7-12-13-9/h7H,1-6H2,(H,16,17)(H,11,12,13).
What are the key properties of 3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid?
3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 253.26 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 55244447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).