4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid

C9H15N5O3 — CID 55038110

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCn1cnnc1CNC(=O)NCCCC(=O)O
InChIInChI=1S/C9H15N5O3/c1-14-6-12-13-7(14)5-11-9(17)10-4-2-3-8(15)16/h6H,2-5H2,1H3,(H,15,16)(H2,10,11,17)
InChIKeyKBUZAIHJDGZXSL-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.52
Rot. Bonds6

About 4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid

4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 55038110) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID55038110
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCn1cnnc1CNC(=O)NCCCC(=O)O
InChIInChI=1S/C9H15N5O3/c1-14-6-12-13-7(14)5-11-9(17)10-4-2-3-8(15)16/h6H,2-5H2,1H3,(H,15,16)(H2,10,11,17)
InChIKeyKBUZAIHJDGZXSL-UHFFFAOYSA-N
XLogP-0.52
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.52
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-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (CID 55038110) is 4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is Cn1cnnc1CNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is KBUZAIHJDGZXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-14-6-12-13-7(14)5-11-9(17)10-4-2-3-8(15)16/h6H,2-5H2,1H3,(H,15,16)(H2,10,11,17).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55038110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).