2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid

C11H19N5O3 — CID 113308788

IUPAC2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-3-11(4-2,9(17)18)6-13-10(19)12-5-8-14-7-15-16-8/h7H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19)(H,14,15,16)
InChIKeyZSXQJABIDHICDQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.49
Rot. Bonds7

About 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid

2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid (PubChem CID 113308788) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid
PubChem CID113308788
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-3-11(4-2,9(17)18)6-13-10(19)12-5-8-14-7-15-16-8/h7H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19)(H,14,15,16)
InChIKeyZSXQJABIDHICDQ-UHFFFAOYSA-N
XLogP0.49
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid with MolForge

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Related Compounds

(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 113353242
2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81313361
2-ethyl-2-[[(3-methyl-2-pyridinyl)methylcarbamoylamino]methyl]butanoic acid
CID 115431161
1-amino-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
CID 65463843
2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 114291581
4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid
CID 64525497
3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid
CID 112739316
1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 116656324
2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid
CID 115431290
ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate
CID 60982678
2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 63678962
2-amino-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982177

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid (CID 113308788) is 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid is CCC(CC)(CNC(=O)NCc1ncn[nH]1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid?
The InChIKey is ZSXQJABIDHICDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-3-11(4-2,9(17)18)6-13-10(19)12-5-8-14-7-15-16-8/h7H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19)(H,14,15,16).
What are the key properties of 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid?
2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 113308788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).