1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide

C12H16N4O4 — CID 170342593

IUPAC1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H]2C3=CC[C@H](O)C[C@@H]3[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C12H16N4O4/c13-11(20)12-14-4-16(15-12)8-6-2-1-5(17)3-7(6)9(18)10(8)19/h2,4-5,7-10,17-19H,1,3H2,(H2,13,20)/t5-,7-,8+,9+,10-/m0/s1
InChIKeyRSTQDAFPCNMHLA-GWYYCADCSA-N
MW280.28 g/mol
LogP-1.65
Rot. Bonds2

About 1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide

1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 170342593) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide
PubChem CID170342593
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H]2C3=CC[C@H](O)C[C@@H]3[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C12H16N4O4/c13-11(20)12-14-4-16(15-12)8-6-2-1-5(17)3-7(6)9(18)10(8)19/h2,4-5,7-10,17-19H,1,3H2,(H2,13,20)/t5-,7-,8+,9+,10-/m0/s1
InChIKeyRSTQDAFPCNMHLA-GWYYCADCSA-N
XLogP-1.65
TPSA134.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide (CID 170342593) is 1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@@H]2C3=CC[C@H](O)C[C@@H]3[C@@H](O)[C@H]2O)n1.
What is the InChIKey of 1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is RSTQDAFPCNMHLA-GWYYCADCSA-N. The full InChI is InChI=1S/C12H16N4O4/c13-11(20)12-14-4-16(15-12)8-6-2-1-5(17)3-7(6)9(18)10(8)19/h2,4-5,7-10,17-19H,1,3H2,(H2,13,20)/t5-,7-,8+,9+,10-/m0/s1.
What are the key properties of 1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide?
1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 280.28 g/mol, XLogP of -1.65, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,3aS,5S)-2,3,5-trihydroxy-2,3,3a,4,5,6-hexahydro-1H-inden-1-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 170342593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).