2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid

C7H13N5O2 — CID 64582233

IUPAC2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
SMILESCn1cnnc1CNCC(N)C(=O)O
InChIInChI=1S/C7H13N5O2/c1-12-4-10-11-6(12)3-9-2-5(8)7(13)14/h4-5,9H,2-3,8H2,1H3,(H,13,14)
InChIKeyLIHYDENQFLRVMO-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.68
Rot. Bonds5

About 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid

2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid (PubChem CID 64582233) has the molecular formula C7H13N5O2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
PubChem CID64582233
Molecular FormulaC7H13N5O2
Molecular Weight199.21 g/mol
Exact Mass199.11
IUPAC Name2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
SMILESCn1cnnc1CNCC(N)C(=O)O
InChIInChI=1S/C7H13N5O2/c1-12-4-10-11-6(12)3-9-2-5(8)7(13)14/h4-5,9H,2-3,8H2,1H3,(H,13,14)
InChIKeyLIHYDENQFLRVMO-UHFFFAOYSA-N
XLogP-1.68
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid (CID 64582233) is 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid is Cn1cnnc1CNCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
The InChIKey is LIHYDENQFLRVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2/c1-12-4-10-11-6(12)3-9-2-5(8)7(13)14/h4-5,9H,2-3,8H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid has a molecular weight of 199.21 g/mol, XLogP of -1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 64582233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).