[5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol

C6H9N7O8 — CID 122232363

IUPAC[5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol
SMILESO=[N+]([O-])C(CNn1c(CO)nnc1CO)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H9N7O8/c14-1-4-8-9-5(2-15)10(4)7-3-6(11(16)17,12(18)19)13(20)21/h7,14-15H,1-3H2
InChIKeyPTNSNCHKIWVCEY-UHFFFAOYSA-N
MW307.18 g/mol
LogP-2.71
Rot. Bonds8

About [5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol

[5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol (PubChem CID 122232363) has the molecular formula C6H9N7O8 and a molecular weight of 307.18 g/mol. Its IUPAC name is [5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol
PubChem CID122232363
Molecular FormulaC6H9N7O8
Molecular Weight307.18 g/mol
Exact Mass307.05
IUPAC Name[5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol
SMILESO=[N+]([O-])C(CNn1c(CO)nnc1CO)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H9N7O8/c14-1-4-8-9-5(2-15)10(4)7-3-6(11(16)17,12(18)19)13(20)21/h7,14-15H,1-3H2
InChIKeyPTNSNCHKIWVCEY-UHFFFAOYSA-N
XLogP-2.71
TPSA212.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.18
LogP ≤ 5-2.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol (CID 122232363) is [5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol is O=[N+]([O-])C(CNn1c(CO)nnc1CO)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol?
The InChIKey is PTNSNCHKIWVCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N7O8/c14-1-4-8-9-5(2-15)10(4)7-3-6(11(16)17,12(18)19)13(20)21/h7,14-15H,1-3H2.
What are the key properties of [5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol?
[5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol has a molecular weight of 307.18 g/mol, XLogP of -2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-4-(2,2,2-trinitroethylamino)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 122232363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).