1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide

C9H14N4O4 — CID 102512323

IUPAC1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H]2CO[C@H](CO)[C@@H](O)C2)n1
InChIInChI=1S/C9H14N4O4/c10-8(16)9-11-4-13(12-9)5-1-6(15)7(2-14)17-3-5/h4-7,14-15H,1-3H2,(H2,10,16)/t5-,6-,7+/m0/s1
InChIKeyWAPIDXBHPFTOMZ-LYFYHCNISA-N
MW242.24 g/mol
LogP-1.94
Rot. Bonds3

About 1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide

1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 102512323) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID102512323
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H]2CO[C@H](CO)[C@@H](O)C2)n1
InChIInChI=1S/C9H14N4O4/c10-8(16)9-11-4-13(12-9)5-1-6(15)7(2-14)17-3-5/h4-7,14-15H,1-3H2,(H2,10,16)/t5-,6-,7+/m0/s1
InChIKeyWAPIDXBHPFTOMZ-LYFYHCNISA-N
XLogP-1.94
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1,2,4-triazole-3-carboxamide
CID 11629981
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
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-[(2R,5S)-4-formyl-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 146511930
1-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,2,4-triazole-3-carboxamide
CID 90665271
1-(3-hydroxy-5-methyloxolan-2-yl)-1,2,4-triazole-3-carboxamide
CID 142117333
ethane;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 158456764
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
(2S,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxan-3-ol
CID 10611714
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide (CID 102512323) is 1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@@H]2CO[C@H](CO)[C@@H](O)C2)n1.
What is the InChIKey of 1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is WAPIDXBHPFTOMZ-LYFYHCNISA-N. The full InChI is InChI=1S/C9H14N4O4/c10-8(16)9-11-4-13(12-9)5-1-6(15)7(2-14)17-3-5/h4-7,14-15H,1-3H2,(H2,10,16)/t5-,6-,7+/m0/s1.
What are the key properties of 1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide?
1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 242.24 g/mol, XLogP of -1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 102512323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).