4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid

C11H17N5O4 — CID 64532361

IUPAC4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)NCCCc2ncn[nH]2)CCO1
InChIInChI=1S/C11H17N5O4/c17-10(18)8-6-16(4-5-20-8)11(19)12-3-1-2-9-13-7-14-15-9/h7-8H,1-6H2,(H,12,19)(H,17,18)(H,13,14,15)
InChIKeyFYTJDYVYSXLLCI-UHFFFAOYSA-N
MW283.29 g/mol
LogP-0.77
Rot. Bonds5

About 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid

4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid (PubChem CID 64532361) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid
PubChem CID64532361
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Name4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)NCCCc2ncn[nH]2)CCO1
InChIInChI=1S/C11H17N5O4/c17-10(18)8-6-16(4-5-20-8)11(19)12-3-1-2-9-13-7-14-15-9/h7-8H,1-6H2,(H,12,19)(H,17,18)(H,13,14,15)
InChIKeyFYTJDYVYSXLLCI-UHFFFAOYSA-N
XLogP-0.77
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid (CID 64532361) is 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)NCCCc2ncn[nH]2)CCO1.
What is the InChIKey of 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid?
The InChIKey is FYTJDYVYSXLLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c17-10(18)8-6-16(4-5-20-8)11(19)12-3-1-2-9-13-7-14-15-9/h7-8H,1-6H2,(H,12,19)(H,17,18)(H,13,14,15).
What are the key properties of 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid?
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of -0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 64532361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).