2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid

C10H14N8O3 — CID 106283235

IUPAC2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESCC(NC(=O)NCc1cn(CC(=O)O)nn1)c1ncn[nH]1
InChIInChI=1S/C10H14N8O3/c1-6(9-12-5-13-16-9)14-10(21)11-2-7-3-18(17-15-7)4-8(19)20/h3,5-6H,2,4H2,1H3,(H,19,20)(H2,11,14,21)(H,12,13,16)
InChIKeyPJTUFKOEJAMGHD-UHFFFAOYSA-N
MW294.28 g/mol
LogP-0.96
Rot. Bonds6

About 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 106283235) has the molecular formula C10H14N8O3 and a molecular weight of 294.28 g/mol. Its IUPAC name is 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID106283235
Molecular FormulaC10H14N8O3
Molecular Weight294.28 g/mol
Exact Mass294.12
IUPAC Name2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESCC(NC(=O)NCc1cn(CC(=O)O)nn1)c1ncn[nH]1
InChIInChI=1S/C10H14N8O3/c1-6(9-12-5-13-16-9)14-10(21)11-2-7-3-18(17-15-7)4-8(19)20/h3,5-6H,2,4H2,1H3,(H,19,20)(H2,11,14,21)(H,12,13,16)
InChIKeyPJTUFKOEJAMGHD-UHFFFAOYSA-N
XLogP-0.96
TPSA150.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
2-[4-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458673
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458611
1-propyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103950239
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 113465860
2-[4-[[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458614
2-[4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458538
2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458655
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid (CID 106283235) is 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid is CC(NC(=O)NCc1cn(CC(=O)O)nn1)c1ncn[nH]1.
What is the InChIKey of 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is PJTUFKOEJAMGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N8O3/c1-6(9-12-5-13-16-9)14-10(21)11-2-7-3-18(17-15-7)4-8(19)20/h3,5-6H,2,4H2,1H3,(H,19,20)(H2,11,14,21)(H,12,13,16).
What are the key properties of 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 294.28 g/mol, XLogP of -0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 106283235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).