1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid

C11H19N5O3 — CID 107500250

IUPAC1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid
SMILESCC(C)NCCC(=O)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H19N5O3/c1-8(2)12-4-3-10(17)13-5-6-16-7-9(11(18)19)14-15-16/h7-8,12H,3-6H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyVJYPSHKEDVSELQ-UHFFFAOYSA-N
MW269.31 g/mol
LogP-0.52
Rot. Bonds8

About 1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid

1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 107500250) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid
PubChem CID107500250
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid
SMILESCC(C)NCCC(=O)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H19N5O3/c1-8(2)12-4-3-10(17)13-5-6-16-7-9(11(18)19)14-15-16/h7-8,12H,3-6H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyVJYPSHKEDVSELQ-UHFFFAOYSA-N
XLogP-0.52
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
1-[2-[(4-amino-3-methylbutanoyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500135
1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid
CID 107500147
1-[2-[3-(2,2-difluoroethoxy)propanoylamino]ethyl]triazole-4-carboxylic acid
CID 103206086
1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288710
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103256503
1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid
CID 103246248
1-[2-(piperidin-1-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
CID 83020136
1-[2-[1-(dimethylamino)propan-2-ylamino]ethyl]triazole-4-carboxylic acid
CID 103260834
1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid
CID 114806464
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid (CID 107500250) is 1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid is CC(C)NCCC(=O)NCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is VJYPSHKEDVSELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-8(2)12-4-3-10(17)13-5-6-16-7-9(11(18)19)14-15-16/h7-8,12H,3-6H2,1-2H3,(H,13,17)(H,18,19).
What are the key properties of 1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 269.31 g/mol, XLogP of -0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107500250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).