2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid

C11H19N5O3 — CID 114168140

IUPAC2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid
SMILESCC(NC(=O)N(CC(=O)O)C(C)(C)C)c1ncn[nH]1
InChIInChI=1S/C11H19N5O3/c1-7(9-12-6-13-15-9)14-10(19)16(5-8(17)18)11(2,3)4/h6-7H,5H2,1-4H3,(H,14,19)(H,17,18)(H,12,13,15)
InChIKeyHFKQJJMQLDDHEV-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.76
Rot. Bonds4

About 2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid

2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid (PubChem CID 114168140) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid
PubChem CID114168140
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid
SMILESCC(NC(=O)N(CC(=O)O)C(C)(C)C)c1ncn[nH]1
InChIInChI=1S/C11H19N5O3/c1-7(9-12-6-13-15-9)14-10(19)16(5-8(17)18)11(2,3)4/h6-7H,5H2,1-4H3,(H,14,19)(H,17,18)(H,12,13,15)
InChIKeyHFKQJJMQLDDHEV-UHFFFAOYSA-N
XLogP0.76
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid (CID 114168140) is 2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid is CC(NC(=O)N(CC(=O)O)C(C)(C)C)c1ncn[nH]1.
What is the InChIKey of 2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid?
The InChIKey is HFKQJJMQLDDHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-7(9-12-6-13-15-9)14-10(19)16(5-8(17)18)11(2,3)4/h6-7H,5H2,1-4H3,(H,14,19)(H,17,18)(H,12,13,15).
What are the key properties of 2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid?
2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid has a molecular weight of 269.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 114168140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).