4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol

C22H17N5O5S — CID 155520379

IUPAC4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N5O5S/c28-20-8-6-17(7-9-20)21-23-24-22(25(21)13-15-4-2-1-3-5-15)33-14-16-10-18(26(29)30)12-19(11-16)27(31)32/h1-12,28H,13-14H2
InChIKeyFFDCWVKQIUIXGH-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.81
Rot. Bonds8

About 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol

4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol (PubChem CID 155520379) has the molecular formula C22H17N5O5S and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol
PubChem CID155520379
Molecular FormulaC22H17N5O5S
Molecular Weight463.48 g/mol
Exact Mass463.10
IUPAC Name4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol
SMILESO=[N+]([O-])c1cc(CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N5O5S/c28-20-8-6-17(7-9-20)21-23-24-22(25(21)13-15-4-2-1-3-5-15)33-14-16-10-18(26(29)30)12-19(11-16)27(31)32/h1-12,28H,13-14H2
InChIKeyFFDCWVKQIUIXGH-UHFFFAOYSA-N
XLogP4.81
TPSA137.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol (CID 155520379) is 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol is O=[N+]([O-])c1cc(CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol?
The InChIKey is FFDCWVKQIUIXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5S/c28-20-8-6-17(7-9-20)21-23-24-22(25(21)13-15-4-2-1-3-5-15)33-14-16-10-18(26(29)30)12-19(11-16)27(31)32/h1-12,28H,13-14H2.
What are the key properties of 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol?
4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol has a molecular weight of 463.48 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 155520379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).