1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide

C9H10N6O — CID 175844594

IUPAC1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide
SMILES[N-]=[N+]=NC(=O)C1(c2ncn[nH]2)CC=CCC1
InChIInChI=1S/C9H10N6O/c10-15-14-8(16)9(4-2-1-3-5-9)7-11-6-12-13-7/h1-2,6H,3-5H2,(H,11,12,13)
InChIKeyUOLHPXRHCURPQQ-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.62
Rot. Bonds2

About 1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide

1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide (PubChem CID 175844594) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide
PubChem CID175844594
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide
SMILES[N-]=[N+]=NC(=O)C1(c2ncn[nH]2)CC=CCC1
InChIInChI=1S/C9H10N6O/c10-15-14-8(16)9(4-2-1-3-5-9)7-11-6-12-13-7/h1-2,6H,3-5H2,(H,11,12,13)
InChIKeyUOLHPXRHCURPQQ-UHFFFAOYSA-N
XLogP1.62
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide (CID 175844594) is 1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide is [N-]=[N+]=NC(=O)C1(c2ncn[nH]2)CC=CCC1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide?
The InChIKey is UOLHPXRHCURPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c10-15-14-8(16)9(4-2-1-3-5-9)7-11-6-12-13-7/h1-2,6H,3-5H2,(H,11,12,13).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide?
1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide has a molecular weight of 218.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carbonyl azide is sourced from PubChem (CID 175844594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).