1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide

C8H12N4O4 — CID 10633086

IUPAC1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12N4O4/c1-3-4(13)5(14)8(16-3)12-2-10-7(11-12)6(9)15/h2-5,8,13-14H,1H3,(H2,9,15)/t3-,4-,5-,8-/m0/s1
InChIKeyFKUCXTGERSNJEM-RGDLXGNYSA-N
MW228.21 g/mol
LogP-1.98
Rot. Bonds2

About 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 10633086) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID10633086
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12N4O4/c1-3-4(13)5(14)8(16-3)12-2-10-7(11-12)6(9)15/h2-5,8,13-14H,1H3,(H2,9,15)/t3-,4-,5-,8-/m0/s1
InChIKeyFKUCXTGERSNJEM-RGDLXGNYSA-N
XLogP-1.98
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 10633086) is 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide is C[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is FKUCXTGERSNJEM-RGDLXGNYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-3-4(13)5(14)8(16-3)12-2-10-7(11-12)6(9)15/h2-5,8,13-14H,1H3,(H2,9,15)/t3-,4-,5-,8-/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 228.21 g/mol, XLogP of -1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 10633086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).