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

C10H17N5O3 — CID 55038251

IUPAC3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NC(C)c1nncn1C
InChIInChI=1S/C10H17N5O3/c1-6(4-8(16)17)12-10(18)13-7(2)9-14-11-5-15(9)3/h5-7H,4H2,1-3H3,(H,16,17)(H2,12,13,18)
InChIKeyQCRJHRZGTSDGQF-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.04
Rot. Bonds5

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

3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 55038251) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID55038251
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NC(C)c1nncn1C
InChIInChI=1S/C10H17N5O3/c1-6(4-8(16)17)12-10(18)13-7(2)9-14-11-5-15(9)3/h5-7H,4H2,1-3H3,(H,16,17)(H2,12,13,18)
InChIKeyQCRJHRZGTSDGQF-UHFFFAOYSA-N
XLogP0.04
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (CID 55038251) is 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)NC(C)c1nncn1C.
What is the InChIKey of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is QCRJHRZGTSDGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-6(4-8(16)17)12-10(18)13-7(2)9-14-11-5-15(9)3/h5-7H,4H2,1-3H3,(H,16,17)(H2,12,13,18).
What are the key properties of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 255.28 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55038251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).