2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid

C11H14N6O3S — CID 115458718

IUPAC2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NCCc2cscn2)nn1
InChIInChI=1S/C11H14N6O3S/c18-10(19)5-17-4-9(15-16-17)3-13-11(20)12-2-1-8-6-21-7-14-8/h4,6-7H,1-3,5H2,(H,18,19)(H2,12,13,20)
InChIKeyRSHDFZJXYQLUPQ-UHFFFAOYSA-N
MW310.34 g/mol
LogP-0.14
Rot. Bonds7

About 2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458718) has the molecular formula C11H14N6O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID115458718
Molecular FormulaC11H14N6O3S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NCCc2cscn2)nn1
InChIInChI=1S/C11H14N6O3S/c18-10(19)5-17-4-9(15-16-17)3-13-11(20)12-2-1-8-6-21-7-14-8/h4,6-7H,1-3,5H2,(H,18,19)(H2,12,13,20)
InChIKeyRSHDFZJXYQLUPQ-UHFFFAOYSA-N
XLogP-0.14
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 113465860
2-[4-[[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458655
2-[4-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458576
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-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458611
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458673
2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325328
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[4-[[2-(oxolan-2-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458644

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid (CID 115458718) is 2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)NCCc2cscn2)nn1.
What is the InChIKey of 2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is RSHDFZJXYQLUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3S/c18-10(19)5-17-4-9(15-16-17)3-13-11(20)12-2-1-8-6-21-7-14-8/h4,6-7H,1-3,5H2,(H,18,19)(H2,12,13,20).
What are the key properties of 2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 310.34 g/mol, XLogP of -0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).