1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide

C8H12N4O4 — CID 11629981

IUPAC1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H]2CO[C@H](CO)[C@@H]2O)n1
InChIInChI=1S/C8H12N4O4/c9-7(15)8-10-3-12(11-8)4-2-16-5(1-13)6(4)14/h3-6,13-14H,1-2H2,(H2,9,15)/t4-,5-,6-/m1/s1
InChIKeyGPKIMJSEEAKDNA-HSUXUTPPSA-N
MW228.21 g/mol
LogP-2.33
Rot. Bonds3

About 1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide

1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 11629981) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID11629981
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H]2CO[C@H](CO)[C@@H]2O)n1
InChIInChI=1S/C8H12N4O4/c9-7(15)8-10-3-12(11-8)4-2-16-5(1-13)6(4)14/h3-6,13-14H,1-2H2,(H2,9,15)/t4-,5-,6-/m1/s1
InChIKeyGPKIMJSEEAKDNA-HSUXUTPPSA-N
XLogP-2.33
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-2.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide (CID 11629981) is 1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@@H]2CO[C@H](CO)[C@@H]2O)n1.
What is the InChIKey of 1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is GPKIMJSEEAKDNA-HSUXUTPPSA-N. The full InChI is InChI=1S/C8H12N4O4/c9-7(15)8-10-3-12(11-8)4-2-16-5(1-13)6(4)14/h3-6,13-14H,1-2H2,(H2,9,15)/t4-,5-,6-/m1/s1.
What are the key properties of 1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide?
1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 228.21 g/mol, XLogP of -2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 11629981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).