2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid

C11H17N5O3S — CID 115458729

IUPAC2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCC1CSCCN1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C11H17N5O3S/c1-8-7-20-3-2-16(8)11(19)12-4-9-5-15(14-13-9)6-10(17)18/h5,8H,2-4,6-7H2,1H3,(H,12,19)(H,17,18)
InChIKeyRWTXBIHNPNTPFE-UHFFFAOYSA-N
MW299.36 g/mol
LogP0.01
Rot. Bonds4

About 2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458729) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115458729
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Name2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCC1CSCCN1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C11H17N5O3S/c1-8-7-20-3-2-16(8)11(19)12-4-9-5-15(14-13-9)6-10(17)18/h5,8H,2-4,6-7H2,1H3,(H,12,19)(H,17,18)
InChIKeyRWTXBIHNPNTPFE-UHFFFAOYSA-N
XLogP0.01
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113314016
2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 102783164
2-[4-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 114411536
2-[4-[[(3-oxopiperazine-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458456
2-[4-[[(2-ethylmorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458536
2-[4-[(1,3-thiazolidine-4-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115458165
2-[4-[[(5-methyloxolane-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 114824565
2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[[(5-methylpyrazine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457604
2-[4-[[[2-(1-aminocyclobutyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458127
2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458793

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid (CID 115458729) is 2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid is CC1CSCCN1C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is RWTXBIHNPNTPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3S/c1-8-7-20-3-2-16(8)11(19)12-4-9-5-15(14-13-9)6-10(17)18/h5,8H,2-4,6-7H2,1H3,(H,12,19)(H,17,18).
What are the key properties of 2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 299.36 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).