(2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol

C13H14N10O3 — CID 71229232

About (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol

(2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 71229232) has the molecular formula C13H14N10O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 71229232
• Molecular Formula: C13H14N10O3
• Molecular Weight: 358.32 g/mol
• Exact Mass: 358.13
• IUPAC Name: (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol
• SMILES: [N-]=[N+]=N[C@@]1(CO)C[C@H](O)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O1
• InChI: InChI=1S/C13H14N10O3/c14-12-10-6(7-3-17-22-19-7)1-8(23(10)18-5-16-12)11-9(25)2-13(4-24,26-11)20-21-15/h1,3,5,9,11,24-25H,2,4H2,(H2,14,16,18)(H,17,19,22)/t9-,11-,13-/m0/s1
• InChIKey: FVPLCQLFEKLKHF-GAFUQQFSSA-N
• XLogP: -0.08
• TPSA: 196.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.32
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol (CID 71229232) is (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol is [N-]=[N+]=N[C@@]1(CO)C[C@H](O)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O1.

What is the InChIKey of (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol?

The InChIKey is FVPLCQLFEKLKHF-GAFUQQFSSA-N. The full InChI is InChI=1S/C13H14N10O3/c14-12-10-6(7-3-17-22-19-7)1-8(23(10)18-5-16-12)11-9(25)2-13(4-24,26-11)20-21-15/h1,3,5,9,11,24-25H,2,4H2,(H2,14,16,18)(H,17,19,22)/t9-,11-,13-/m0/s1.

What are the key properties of (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol?

(2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 358.32 g/mol, XLogP of -0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S)-2-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-azido-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 71229232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).