3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid

C10H17N5O3 — CID 80689159

IUPAC3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCc1ncn(C)n1
InChIInChI=1S/C10H17N5O3/c1-14(6-4-9(16)17)10(18)11-5-3-8-12-7-15(2)13-8/h7H,3-6H2,1-2H3,(H,11,18)(H,16,17)
InChIKeyHOBNFINJKJAUJH-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.53
Rot. Bonds6

About 3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid

3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid (PubChem CID 80689159) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid
PubChem CID80689159
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCc1ncn(C)n1
InChIInChI=1S/C10H17N5O3/c1-14(6-4-9(16)17)10(18)11-5-3-8-12-7-15(2)13-8/h7H,3-6H2,1-2H3,(H,11,18)(H,16,17)
InChIKeyHOBNFINJKJAUJH-UHFFFAOYSA-N
XLogP-0.53
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid (CID 80689159) is 3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)NCCc1ncn(C)n1.
What is the InChIKey of 3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is HOBNFINJKJAUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-14(6-4-9(16)17)10(18)11-5-3-8-12-7-15(2)13-8/h7H,3-6H2,1-2H3,(H,11,18)(H,16,17).
What are the key properties of 3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid?
3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 255.28 g/mol, XLogP of -0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 80689159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).