[5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C14H9Cl5N6O — CID 69382464

IUPAC[5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(Cl)(Cl)C(Cl)(Cl)Cl)nc1Cc1ccccc1
InChIInChI=1S/C14H9Cl5N6O/c15-13(16,14(17,18)19)11-22-10(6-9-4-2-1-3-5-9)25(23-11)12(26)24-8-20-7-21-24/h1-5,7-8H,6H2
InChIKeyYNIJWOICKCSBBZ-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.98
Rot. Bonds3

About [5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69382464) has the molecular formula C14H9Cl5N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is [5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69382464
Molecular FormulaC14H9Cl5N6O
Molecular Weight454.53 g/mol
Exact Mass451.93
IUPAC Name[5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(Cl)(Cl)C(Cl)(Cl)Cl)nc1Cc1ccccc1
InChIInChI=1S/C14H9Cl5N6O/c15-13(16,14(17,18)19)11-22-10(6-9-4-2-1-3-5-9)25(23-11)12(26)24-8-20-7-21-24/h1-5,7-8H,6H2
InChIKeyYNIJWOICKCSBBZ-UHFFFAOYSA-N
XLogP3.98
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-benzyl-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381260
[5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87803275
(3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69386688
[3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381202
[5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69383278
(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69384464
[5-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87804434
[3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384777
[5-(2,2-dimethylpropyl)-3-(2-methylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69385994
(3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381711
5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
CID 69381095
[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382391

Frequently Asked Questions

What is the IUPAC name of [5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69382464) is [5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(C(Cl)(Cl)C(Cl)(Cl)Cl)nc1Cc1ccccc1.
What is the InChIKey of [5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is YNIJWOICKCSBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl5N6O/c15-13(16,14(17,18)19)11-22-10(6-9-4-2-1-3-5-9)25(23-11)12(26)24-8-20-7-21-24/h1-5,7-8H,6H2.
What are the key properties of [5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 454.53 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69382464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).