1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide

C9H12N4O4 — CID 20846083

IUPAC1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide
SMILESNC(=O)c1cn(C2C=C(CO)C(O)C2O)nn1
InChIInChI=1S/C9H12N4O4/c10-9(17)5-2-13(12-11-5)6-1-4(3-14)7(15)8(6)16/h1-2,6-8,14-16H,3H2,(H2,10,17)
InChIKeyMHXCOGJMZNSJBR-UHFFFAOYSA-N
MW240.22 g/mol
LogP-2.43
Rot. Bonds3

About 1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide

1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide (PubChem CID 20846083) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide
PubChem CID20846083
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide
SMILESNC(=O)c1cn(C2C=C(CO)C(O)C2O)nn1
InChIInChI=1S/C9H12N4O4/c10-9(17)5-2-13(12-11-5)6-1-4(3-14)7(15)8(6)16/h1-2,6-8,14-16H,3H2,(H2,10,17)
InChIKeyMHXCOGJMZNSJBR-UHFFFAOYSA-N
XLogP-2.43
TPSA134.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]triazole-4-carboxamide
CID 22211267
1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide
CID 68999855
1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 91934062
sodium 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 46232679
1-[(3R,4R)-4-methoxyoxolan-3-yl]triazole-4-carboxamide
CID 124708687
2-amino-9-[(1S,4S,5R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135459779
(2R,3R,4S,5S)-2-[4-(hydroxymethyl)triazol-1-yl]-1,1-dioxothiane-3,4,5-triol
CID 71511994
1-[1-[(3,5-difluoro-4-pyridinyl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 167950050
1-[1-(2-phenylbenzoyl)azetidin-3-yl]triazole-4-carboxamide
CID 75473352
1-[[(2R)-pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 98042456
1-[1-(1-methyltetrazol-5-yl)piperidin-4-yl]triazole-4-carboxamide
CID 154789313

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide?
The IUPAC name of 1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide (CID 20846083) is 1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide is NC(=O)c1cn(C2C=C(CO)C(O)C2O)nn1.
What is the InChIKey of 1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide?
The InChIKey is MHXCOGJMZNSJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c10-9(17)5-2-13(12-11-5)6-1-4(3-14)7(15)8(6)16/h1-2,6-8,14-16H,3H2,(H2,10,17).
What are the key properties of 1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide?
1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide has a molecular weight of 240.22 g/mol, XLogP of -2.43, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]triazole-4-carboxamide is sourced from PubChem (CID 20846083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).