3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid

C10H17N5O3 — CID 106283360

IUPAC3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)C)c1ncn[nH]1
InChIInChI=1S/C10H17N5O3/c1-5(2)7(9(16)17)14-10(18)13-6(3)8-11-4-12-15-8/h4-7H,1-3H3,(H,16,17)(H,11,12,15)(H2,13,14,18)
InChIKeyDFKKLVKLTPRDAS-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.27
Rot. Bonds5

About 3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid

3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 106283360) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
PubChem CID106283360
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)C)c1ncn[nH]1
InChIInChI=1S/C10H17N5O3/c1-5(2)7(9(16)17)14-10(18)13-6(3)8-11-4-12-15-8/h4-7H,1-3H3,(H,16,17)(H,11,12,15)(H2,13,14,18)
InChIKeyDFKKLVKLTPRDAS-UHFFFAOYSA-N
XLogP0.27
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283416
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266
(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283393
(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 106283391
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283220
2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283285
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282693
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (CID 106283360) is 3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is CC(NC(=O)NC(C(=O)O)C(C)C)c1ncn[nH]1.
What is the InChIKey of 3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is DFKKLVKLTPRDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-5(2)7(9(16)17)14-10(18)13-6(3)8-11-4-12-15-8/h4-7H,1-3H3,(H,16,17)(H,11,12,15)(H2,13,14,18).
What are the key properties of 3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 255.28 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106283360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).