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

C8H12N4O3S — CID 61279304

IUPAC2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1C1CCOC1
InChIInChI=1S/C8H12N4O3S/c9-12-7(5-1-2-15-3-5)10-11-8(12)16-4-6(13)14/h5H,1-4,9H2,(H,13,14)
InChIKeyYBKUFYNLBFVQSO-UHFFFAOYSA-N
MW244.28 g/mol
LogP-0.33
Rot. Bonds4

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

2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61279304) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61279304
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1C1CCOC1
InChIInChI=1S/C8H12N4O3S/c9-12-7(5-1-2-15-3-5)10-11-8(12)16-4-6(13)14/h5H,1-4,9H2,(H,13,14)
InChIKeyYBKUFYNLBFVQSO-UHFFFAOYSA-N
XLogP-0.33
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61279304) is 2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nn1c(SCC(=O)O)nnc1C1CCOC1.
What is the InChIKey of 2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YBKUFYNLBFVQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c9-12-7(5-1-2-15-3-5)10-11-8(12)16-4-6(13)14/h5H,1-4,9H2,(H,13,14).
What are the key properties of 2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 244.28 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61279304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).