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

C9H12N4O4 — CID 146511930

IUPAC1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@H]2CC(C=O)[C@@H](CO)O2)n1
InChIInChI=1S/C9H12N4O4/c10-8(16)9-11-4-13(12-9)7-1-5(2-14)6(3-15)17-7/h2,4-7,15H,1,3H2,(H2,10,16)/t5?,6-,7-/m1/s1
InChIKeyOQRXBPHFTACOEE-JXBXZBNISA-N
MW240.22 g/mol
LogP-1.53
Rot. Bonds4

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

1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 146511930) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID146511930
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@H]2CC(C=O)[C@@H](CO)O2)n1
InChIInChI=1S/C9H12N4O4/c10-8(16)9-11-4-13(12-9)7-1-5(2-14)6(3-15)17-7/h2,4-7,15H,1,3H2,(H2,10,16)/t5?,6-,7-/m1/s1
InChIKeyOQRXBPHFTACOEE-JXBXZBNISA-N
XLogP-1.53
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide
CID 102512323
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide
CID 11629981
1-[5-(aminomethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 146511172
1-[6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 20818638
1-[(4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 131700644
1-[(3aS,4R,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 124891006
1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide
CID 90665271
[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 146511897
ethane;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 158456764

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide (CID 146511930) is 1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@H]2CC(C=O)[C@@H](CO)O2)n1.
What is the InChIKey of 1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is OQRXBPHFTACOEE-JXBXZBNISA-N. The full InChI is InChI=1S/C9H12N4O4/c10-8(16)9-11-4-13(12-9)7-1-5(2-14)6(3-15)17-7/h2,4-7,15H,1,3H2,(H2,10,16)/t5?,6-,7-/m1/s1.
What are the key properties of 1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 240.22 g/mol, XLogP of -1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146511930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).