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

C8H11FN4O4 — CID 71450956

IUPAC1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2F)n1
InChIInChI=1S/C8H11FN4O4/c9-4-5(15)3(1-14)17-8(4)13-2-11-7(12-13)6(10)16/h2-5,8,14-15H,1H2,(H2,10,16)/t3-,4-,5-,8+/m1/s1
InChIKeySHCMXZUFUGWYDK-DJSMDIAISA-N
MW246.20 g/mol
LogP-2.03
Rot. Bonds3

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

1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 71450956) has the molecular formula C8H11FN4O4 and a molecular weight of 246.20 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID71450956
Molecular FormulaC8H11FN4O4
Molecular Weight246.20 g/mol
Exact Mass246.08
IUPAC Name1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2F)n1
InChIInChI=1S/C8H11FN4O4/c9-4-5(15)3(1-14)17-8(4)13-2-11-7(12-13)6(10)16/h2-5,8,14-15H,1H2,(H2,10,16)/t3-,4-,5-,8+/m1/s1
InChIKeySHCMXZUFUGWYDK-DJSMDIAISA-N
XLogP-2.03
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 71450956) is 1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2F)n1.
What is the InChIKey of 1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is SHCMXZUFUGWYDK-DJSMDIAISA-N. The full InChI is InChI=1S/C8H11FN4O4/c9-4-5(15)3(1-14)17-8(4)13-2-11-7(12-13)6(10)16/h2-5,8,14-15H,1H2,(H2,10,16)/t3-,4-,5-,8+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 246.20 g/mol, XLogP of -2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71450956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).