1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid

C9H13N5O3 — CID 62793007

IUPAC1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
SMILESNc1n[nH]c(C(=O)N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C9H13N5O3/c10-9-11-6(12-13-9)7(15)14-3-1-5(2-4-14)8(16)17/h5H,1-4H2,(H,16,17)(H3,10,11,12,13)
InChIKeyFVQJTATXIAPPBD-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.68
Rot. Bonds2

About 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid

1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid (PubChem CID 62793007) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
PubChem CID62793007
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
SMILESNc1n[nH]c(C(=O)N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C9H13N5O3/c10-9-11-6(12-13-9)7(15)14-3-1-5(2-4-14)8(16)17/h5H,1-4H2,(H,16,17)(H3,10,11,12,13)
InChIKeyFVQJTATXIAPPBD-UHFFFAOYSA-N
XLogP-0.68
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid (CID 62793007) is 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid is Nc1n[nH]c(C(=O)N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is FVQJTATXIAPPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c10-9-11-6(12-13-9)7(15)14-3-1-5(2-4-14)8(16)17/h5H,1-4H2,(H,16,17)(H3,10,11,12,13).
What are the key properties of 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 62793007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).