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

C9H15N5O3 — CID 106283285

IUPAC2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NC(C)(C)C(=O)O)c1ncn[nH]1
InChIInChI=1S/C9H15N5O3/c1-5(6-10-4-11-14-6)12-8(17)13-9(2,3)7(15)16/h4-5H,1-3H3,(H,15,16)(H,10,11,14)(H2,12,13,17)
InChIKeyIIJCHUBNKCVTHM-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.03
Rot. Bonds4

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

2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 106283285) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
PubChem CID106283285
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NC(C)(C)C(=O)O)c1ncn[nH]1
InChIInChI=1S/C9H15N5O3/c1-5(6-10-4-11-14-6)12-8(17)13-9(2,3)7(15)16/h4-5H,1-3H3,(H,15,16)(H,10,11,14)(H2,12,13,17)
InChIKeyIIJCHUBNKCVTHM-UHFFFAOYSA-N
XLogP0.03
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
(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
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
1-propyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103950239
(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 106283391
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide
CID 103846656
1-cyclopropyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103912459
1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
CID 106283288
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]but-2-ynamide
CID 106741649

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid (CID 106283285) is 2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NC(C)(C)C(=O)O)c1ncn[nH]1.
What is the InChIKey of 2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is IIJCHUBNKCVTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-5(6-10-4-11-14-6)12-8(17)13-9(2,3)7(15)16/h4-5H,1-3H3,(H,15,16)(H,10,11,14)(H2,12,13,17).
What are the key properties of 2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid?
2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 241.25 g/mol, XLogP of 0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 106283285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).