4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

C21H21N5O4S — CID 155539919

IUPAC4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O4S/c27-25(28)18-11-15(12-19(13-18)26(29)30)14-31-21-23-22-20(16-7-3-1-4-8-16)24(21)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2
InChIKeyNTLDYFNBSCZOGM-UHFFFAOYSA-N
MW439.50 g/mol
LogP5.56
Rot. Bonds7

About 4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 155539919) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID155539919
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O4S/c27-25(28)18-11-15(12-19(13-18)26(29)30)14-31-21-23-22-20(16-7-3-1-4-8-16)24(21)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2
InChIKeyNTLDYFNBSCZOGM-UHFFFAOYSA-N
XLogP5.56
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 155539919) is 4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is NTLDYFNBSCZOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c27-25(28)18-11-15(12-19(13-18)26(29)30)14-31-21-23-22-20(16-7-3-1-4-8-16)24(21)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2.
What are the key properties of 4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 439.50 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 155539919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).