5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid

C7H12N4O2 — CID 155858765

IUPAC5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCC[C@H](N)c1nc(C(=O)O)nn1C
InChIInChI=1S/C7H12N4O2/c1-3-4(8)6-9-5(7(12)13)10-11(6)2/h4H,3,8H2,1-2H3,(H,12,13)/t4-/m0/s1
InChIKeyVLKJQJOLAXXWKT-BYPYZUCNSA-N
MW184.20 g/mol
LogP-0.08
Rot. Bonds3

About 5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid

5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 155858765) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID155858765
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCC[C@H](N)c1nc(C(=O)O)nn1C
InChIInChI=1S/C7H12N4O2/c1-3-4(8)6-9-5(7(12)13)10-11(6)2/h4H,3,8H2,1-2H3,(H,12,13)/t4-/m0/s1
InChIKeyVLKJQJOLAXXWKT-BYPYZUCNSA-N
XLogP-0.08
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid (CID 155858765) is 5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid is CC[C@H](N)c1nc(C(=O)O)nn1C.
What is the InChIKey of 5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is VLKJQJOLAXXWKT-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-3-4(8)6-9-5(7(12)13)10-11(6)2/h4H,3,8H2,1-2H3,(H,12,13)/t4-/m0/s1.
What are the key properties of 5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 184.20 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 155858765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).