2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid

C10H15N5O4 — CID 63874874

IUPAC2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid
SMILESNc1n[nH]c(C(=O)N2CCC(OCC(=O)O)CC2)n1
InChIInChI=1S/C10H15N5O4/c11-10-12-8(13-14-10)9(18)15-3-1-6(2-4-15)19-5-7(16)17/h6H,1-5H2,(H,16,17)(H3,11,12,13,14)
InChIKeyMMDDTTABYYFIMQ-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.91
Rot. Bonds4

About 2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid

2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid (PubChem CID 63874874) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid
PubChem CID63874874
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid
SMILESNc1n[nH]c(C(=O)N2CCC(OCC(=O)O)CC2)n1
InChIInChI=1S/C10H15N5O4/c11-10-12-8(13-14-10)9(18)15-3-1-6(2-4-15)19-5-7(16)17/h6H,1-5H2,(H,16,17)(H3,11,12,13,14)
InChIKeyMMDDTTABYYFIMQ-UHFFFAOYSA-N
XLogP-0.91
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid (CID 63874874) is 2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid is Nc1n[nH]c(C(=O)N2CCC(OCC(=O)O)CC2)n1.
What is the InChIKey of 2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is MMDDTTABYYFIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4/c11-10-12-8(13-14-10)9(18)15-3-1-6(2-4-15)19-5-7(16)17/h6H,1-5H2,(H,16,17)(H3,11,12,13,14).
What are the key properties of 2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid?
2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 269.26 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 63874874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).