5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid

C8H12N4O3S — CID 62300459

IUPAC5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESNc1nc(SCC2CCC(C(=O)O)O2)n[nH]1
InChIInChI=1S/C8H12N4O3S/c9-7-10-8(12-11-7)16-3-4-1-2-5(15-4)6(13)14/h4-5H,1-3H2,(H,13,14)(H3,9,10,11,12)
InChIKeyYPRKHBUJAHTUNL-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.11
Rot. Bonds4

About 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid

5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid (PubChem CID 62300459) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid
PubChem CID62300459
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESNc1nc(SCC2CCC(C(=O)O)O2)n[nH]1
InChIInChI=1S/C8H12N4O3S/c9-7-10-8(12-11-7)16-3-4-1-2-5(15-4)6(13)14/h4-5H,1-3H2,(H,13,14)(H3,9,10,11,12)
InChIKeyYPRKHBUJAHTUNL-UHFFFAOYSA-N
XLogP0.11
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid (CID 62300459) is 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid is Nc1nc(SCC2CCC(C(=O)O)O2)n[nH]1.
What is the InChIKey of 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid?
The InChIKey is YPRKHBUJAHTUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c9-7-10-8(12-11-7)16-3-4-1-2-5(15-4)6(13)14/h4-5H,1-3H2,(H,13,14)(H3,9,10,11,12).
What are the key properties of 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid?
5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid has a molecular weight of 244.28 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62300459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).