2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C11H14N6O3S — CID 66378652

IUPAC2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1cn(CCN)nn1)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H14N6O3S/c1-6(10-14-8(5-21-10)11(19)20)13-9(18)7-4-17(3-2-12)16-15-7/h4-6H,2-3,12H2,1H3,(H,13,18)(H,19,20)
InChIKeyJMPLQFVRZLOVQR-UHFFFAOYSA-N
MW310.34 g/mol
LogP-0.12
Rot. Bonds6

About 2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66378652) has the molecular formula C11H14N6O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66378652
Molecular FormulaC11H14N6O3S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1cn(CCN)nn1)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H14N6O3S/c1-6(10-14-8(5-21-10)11(19)20)13-9(18)7-4-17(3-2-12)16-15-7/h4-6H,2-3,12H2,1H3,(H,13,18)(H,19,20)
InChIKeyJMPLQFVRZLOVQR-UHFFFAOYSA-N
XLogP-0.12
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66378652) is 2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)c1cn(CCN)nn1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JMPLQFVRZLOVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3S/c1-6(10-14-8(5-21-10)11(19)20)13-9(18)7-4-17(3-2-12)16-15-7/h4-6H,2-3,12H2,1H3,(H,13,18)(H,19,20).
What are the key properties of 2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66378652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).