2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C8H13N5O3S — CID 83024432

IUPAC2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1N1CCOCC1
InChIInChI=1S/C8H13N5O3S/c9-7-10-11-8(17-5-6(14)15)13(7)12-1-3-16-4-2-12/h1-5H2,(H2,9,10)(H,14,15)
InChIKeyXURUIMJZRLIHOO-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.99
Rot. Bonds4

About 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 83024432) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID83024432
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1N1CCOCC1
InChIInChI=1S/C8H13N5O3S/c9-7-10-11-8(17-5-6(14)15)13(7)12-1-3-16-4-2-12/h1-5H2,(H2,9,10)(H,14,15)
InChIKeyXURUIMJZRLIHOO-UHFFFAOYSA-N
XLogP-0.99
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024431
2-[[5-amino-4-(1-morpholin-4-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573716
2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43411562
2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 83017279
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573919
2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017943
2-[[5-amino-4-[(4-ethylmorpholin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114401293
2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylacetic acid
CID 43610496
2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 80732615

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 83024432) is 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1N1CCOCC1.
What is the InChIKey of 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is XURUIMJZRLIHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c9-7-10-11-8(17-5-6(14)15)13(7)12-1-3-16-4-2-12/h1-5H2,(H2,9,10)(H,14,15).
What are the key properties of 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 259.29 g/mol, XLogP of -0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 83024432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).