(5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone

C5H2ClN7O3 — CID 91437862

IUPAC(5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc([N+](=O)[O-])c1Cl
InChIInChI=1S/C5H2ClN7O3/c6-3-4(13(15)16)8-10-12(3)5(14)11-2-1-7-9-11/h1-2H
InChIKeyABYYXBHUWXCLTH-UHFFFAOYSA-N
MW243.57 g/mol
LogP-0.05
Rot. Bonds1

About (5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone

(5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 91437862) has the molecular formula C5H2ClN7O3 and a molecular weight of 243.57 g/mol. Its IUPAC name is (5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID91437862
Molecular FormulaC5H2ClN7O3
Molecular Weight243.57 g/mol
Exact Mass242.99
IUPAC Name(5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc([N+](=O)[O-])c1Cl
InChIInChI=1S/C5H2ClN7O3/c6-3-4(13(15)16)8-10-12(3)5(14)11-2-1-7-9-11/h1-2H
InChIKeyABYYXBHUWXCLTH-UHFFFAOYSA-N
XLogP-0.05
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.57
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

(4-Fluoro-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 90911201
(5-Fluoro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91272787
(4,5-Dinitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 90707655
[4-Nitro-5-(trichloromethyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 91142081
(4-Bromo-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91397622
(4-Chloro-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91476608
(5-Bromo-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91585317

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone (CID 91437862) is (5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone is O=C(n1ccnn1)n1nnc([N+](=O)[O-])c1Cl.
What is the InChIKey of (5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is ABYYXBHUWXCLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClN7O3/c6-3-4(13(15)16)8-10-12(3)5(14)11-2-1-7-9-11/h1-2H.
What are the key properties of (5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
(5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 243.57 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 91437862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).