2-(4-nitrotriazol-1-yl)butan-1-ol

C6H10N4O3 — CID 139705702

IUPAC2-(4-nitrotriazol-1-yl)butan-1-ol
SMILESCCC(CO)n1cc([N+](=O)[O-])nn1
InChIInChI=1S/C6H10N4O3/c1-2-5(4-11)9-3-6(7-8-9)10(12)13/h3,5,11H,2,4H2,1H3
InChIKeyZTAYBSRNQBUBTR-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.13
Rot. Bonds4

About 2-(4-nitrotriazol-1-yl)butan-1-ol

2-(4-nitrotriazol-1-yl)butan-1-ol (PubChem CID 139705702) has the molecular formula C6H10N4O3 and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-(4-nitrotriazol-1-yl)butan-1-ol.

Molecular Properties

Compound Name2-(4-nitrotriazol-1-yl)butan-1-ol
PubChem CID139705702
Molecular FormulaC6H10N4O3
Molecular Weight186.17 g/mol
Exact Mass186.08
IUPAC Name2-(4-nitrotriazol-1-yl)butan-1-ol
SMILESCCC(CO)n1cc([N+](=O)[O-])nn1
InChIInChI=1S/C6H10N4O3/c1-2-5(4-11)9-3-6(7-8-9)10(12)13/h3,5,11H,2,4H2,1H3
InChIKeyZTAYBSRNQBUBTR-UHFFFAOYSA-N
XLogP0.13
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-nitrotriazol-1-yl)butan-1-ol?
The IUPAC name of 2-(4-nitrotriazol-1-yl)butan-1-ol (CID 139705702) is 2-(4-nitrotriazol-1-yl)butan-1-ol.
What is the SMILES notation for 2-(4-nitrotriazol-1-yl)butan-1-ol?
The canonical SMILES for 2-(4-nitrotriazol-1-yl)butan-1-ol is CCC(CO)n1cc([N+](=O)[O-])nn1.
What is the InChIKey of 2-(4-nitrotriazol-1-yl)butan-1-ol?
The InChIKey is ZTAYBSRNQBUBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O3/c1-2-5(4-11)9-3-6(7-8-9)10(12)13/h3,5,11H,2,4H2,1H3.
What are the key properties of 2-(4-nitrotriazol-1-yl)butan-1-ol?
2-(4-nitrotriazol-1-yl)butan-1-ol has a molecular weight of 186.17 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrotriazol-1-yl)butan-1-ol is sourced from PubChem (CID 139705702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).