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

C12H21N5O3 — CID 80689332

IUPAC2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)NCCc1ncn(C)n1)C(C)(C)C(=O)O
InChIInChI=1S/C12H21N5O3/c1-5-17(12(2,3)10(18)19)11(20)13-7-6-9-14-8-16(4)15-9/h8H,5-7H2,1-4H3,(H,13,20)(H,18,19)
InChIKeyHJPDXOJIMPQMPH-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.25
Rot. Bonds6

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

2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 80689332) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID80689332
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)NCCc1ncn(C)n1)C(C)(C)C(=O)O
InChIInChI=1S/C12H21N5O3/c1-5-17(12(2,3)10(18)19)11(20)13-7-6-9-14-8-16(4)15-9/h8H,5-7H2,1-4H3,(H,13,20)(H,18,19)
InChIKeyHJPDXOJIMPQMPH-UHFFFAOYSA-N
XLogP0.25
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl(2-pyridin-4-ylethylcarbamoyl)amino]-2-methylpropanoic acid
CID 62821296
3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 80689159
2-[ethyl-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 114184442
2-[ethyl-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 63824166
3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid
CID 116537348
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
2-[(2-methylpropan-2-yl)oxy]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 112605558
3-amino-3-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80682439
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide
CID 80686448
3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 80689723
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid (CID 80689332) is 2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid is CCN(C(=O)NCCc1ncn(C)n1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is HJPDXOJIMPQMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-5-17(12(2,3)10(18)19)11(20)13-7-6-9-14-8-16(4)15-9/h8H,5-7H2,1-4H3,(H,13,20)(H,18,19).
What are the key properties of 2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 80689332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).