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

C11H17N5O4 — CID 64518875

IUPAC4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid
SMILESCc1nc(CN(C)C(=O)N2CCOC(C(=O)O)C2)n[nH]1
InChIInChI=1S/C11H17N5O4/c1-7-12-9(14-13-7)6-15(2)11(19)16-3-4-20-8(5-16)10(17)18/h8H,3-6H2,1-2H3,(H,17,18)(H,12,13,14)
InChIKeyBRMPMWVCNDAJLI-UHFFFAOYSA-N
MW283.29 g/mol
LogP-0.55
Rot. Bonds3

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

4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid (PubChem CID 64518875) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid
PubChem CID64518875
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Name4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid
SMILESCc1nc(CN(C)C(=O)N2CCOC(C(=O)O)C2)n[nH]1
InChIInChI=1S/C11H17N5O4/c1-7-12-9(14-13-7)6-15(2)11(19)16-3-4-20-8(5-16)10(17)18/h8H,3-6H2,1-2H3,(H,17,18)(H,12,13,14)
InChIKeyBRMPMWVCNDAJLI-UHFFFAOYSA-N
XLogP-0.55
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid (CID 64518875) is 4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid is Cc1nc(CN(C)C(=O)N2CCOC(C(=O)O)C2)n[nH]1.
What is the InChIKey of 4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid?
The InChIKey is BRMPMWVCNDAJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-7-12-9(14-13-7)6-15(2)11(19)16-3-4-20-8(5-16)10(17)18/h8H,3-6H2,1-2H3,(H,17,18)(H,12,13,14).
What are the key properties of 4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid?
4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 64518875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).