1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide

C9H15N5O4 — CID 123424834

IUPAC1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
SMILES[H]/N=C(\N)c1ncn(C2OC(COC)C(O)C2O)n1
InChIInChI=1S/C9H15N5O4/c1-17-2-4-5(15)6(16)9(18-4)14-3-12-8(13-14)7(10)11/h3-6,9,15-16H,2H2,1H3,(H3,10,11)
InChIKeyRFOOMTVYDGSVTH-UHFFFAOYSA-N
MW257.25 g/mol
LogP-2.17
Rot. Bonds4

About 1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide

1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide (PubChem CID 123424834) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
PubChem CID123424834
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
SMILES[H]/N=C(\N)c1ncn(C2OC(COC)C(O)C2O)n1
InChIInChI=1S/C9H15N5O4/c1-17-2-4-5(15)6(16)9(18-4)14-3-12-8(13-14)7(10)11/h3-6,9,15-16H,2H2,1H3,(H3,10,11)
InChIKeyRFOOMTVYDGSVTH-UHFFFAOYSA-N
XLogP-2.17
TPSA139.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 59108290
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46783251
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide;hydrochloride
CID 163285433
[5-(3-carbamimidoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-[fluoro(phosphanyl)phosphanyl]but-2-enyl methyl phosphate
CID 72638430
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
1-[(2R,3R)-5-(methoxymethyl)-3,4-dimethyloxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 59892685
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
CID 11603260
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide
CID 58143695
[(2R,3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl diethyl phosphate
CID 162481972
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
[(2R,3S,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 134940370
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide?
The IUPAC name of 1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide (CID 123424834) is 1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide?
The canonical SMILES for 1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide is [H]/N=C(\N)c1ncn(C2OC(COC)C(O)C2O)n1.
What is the InChIKey of 1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide?
The InChIKey is RFOOMTVYDGSVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c1-17-2-4-5(15)6(16)9(18-4)14-3-12-8(13-14)7(10)11/h3-6,9,15-16H,2H2,1H3,(H3,10,11).
What are the key properties of 1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide?
1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide has a molecular weight of 257.25 g/mol, XLogP of -2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide is sourced from PubChem (CID 123424834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).