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

C12H21N5O3 — CID 63330572

IUPAC3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCc1nncn1C
InChIInChI=1S/C12H21N5O3/c1-4-17(7-9(2)11(18)19)12(20)13-6-5-10-15-14-8-16(10)3/h8-9H,4-7H2,1-3H3,(H,13,20)(H,18,19)
InChIKeyFJXQSBDCGHDJCM-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.11
Rot. Bonds7

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

3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 63330572) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID63330572
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCc1nncn1C
InChIInChI=1S/C12H21N5O3/c1-4-17(7-9(2)11(18)19)12(20)13-6-5-10-15-14-8-16(10)3/h8-9H,4-7H2,1-3H3,(H,13,20)(H,18,19)
InChIKeyFJXQSBDCGHDJCM-UHFFFAOYSA-N
XLogP0.11
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid (CID 63330572) is 3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCCc1nncn1C.
What is the InChIKey of 3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is FJXQSBDCGHDJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-4-17(7-9(2)11(18)19)12(20)13-6-5-10-15-14-8-16(10)3/h8-9H,4-7H2,1-3H3,(H,13,20)(H,18,19).
What are the key properties of 3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 63330572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).