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

C9H15N5O3 — CID 55038158

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-3-6(8(15)16)12-9(17)10-4-7-13-11-5-14(7)2/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,10,12,17)
InChIKeyPZULDSBPTACIIG-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.52
Rot. Bonds5

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

2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 55038158) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID55038158
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-3-6(8(15)16)12-9(17)10-4-7-13-11-5-14(7)2/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,10,12,17)
InChIKeyPZULDSBPTACIIG-UHFFFAOYSA-N
XLogP-0.52
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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

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Related Compounds

methyl (1-methyl-2-oxo-2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}ethyl)carbamate
CID 91778668
2-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264435
2-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264639
2-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266205
3,3,3-Trifluoro-2-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 79788846
3,3,3-Trifluoro-2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 79789105
3,3,3-Trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 79790961
3,3,3-Trifluoro-2-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 79791593
3,3,3-Trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 79800839
3,3,3-Trifluoro-2-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 80684142
3,3,3-Trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 81667619
3,3,3-Trifluoro-2-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 105899955

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (CID 55038158) is 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is CCC(NC(=O)NCc1nncn1C)C(=O)O.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is PZULDSBPTACIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-3-6(8(15)16)12-9(17)10-4-7-13-11-5-14(7)2/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,10,12,17).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55038158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).