[4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone

C7H2Cl5N7O3 — CID 91578986

IUPAC[4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc([N+](=O)[O-])c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H2Cl5N7O3/c8-6(9,7(10,11)12)3-4(19(21)22)14-16-18(3)5(20)17-2-1-13-15-17/h1-2H
InChIKeyYSMFOKNKDDQDPY-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.29
Rot. Bonds2

About [4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone

[4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91578986) has the molecular formula C7H2Cl5N7O3 and a molecular weight of 409.40 g/mol. Its IUPAC name is [4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91578986
Molecular FormulaC7H2Cl5N7O3
Molecular Weight409.40 g/mol
Exact Mass406.87
IUPAC Name[4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc([N+](=O)[O-])c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H2Cl5N7O3/c8-6(9,7(10,11)12)3-4(19(21)22)14-16-18(3)5(20)17-2-1-13-15-17/h1-2H
InChIKeyYSMFOKNKDDQDPY-UHFFFAOYSA-N
XLogP2.29
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone (CID 91578986) is [4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone is O=C(n1ccnn1)n1nnc([N+](=O)[O-])c1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is YSMFOKNKDDQDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl5N7O3/c8-6(9,7(10,11)12)3-4(19(21)22)14-16-18(3)5(20)17-2-1-13-15-17/h1-2H.
What are the key properties of [4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone?
[4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 409.40 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-5-(1,1,2,2,2-pentachloroethyl)triazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91578986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).