3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole

C28H30N4O2S — CID 2743457

IUPAC3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole
SMILESCC(C)c1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-19(2)21-10-16-24(17-11-21)31-26(22-8-12-23(13-9-22)28(3,4)5)29-30-27(31)35-18-20-6-14-25(15-7-20)32(33)34/h6-17,19H,18H2,1-5H3
InChIKeyBLGNUZYPPJHQRT-UHFFFAOYSA-N
MW486.64 g/mol
LogP7.56
Rot. Bonds7

About 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole (PubChem CID 2743457) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole
PubChem CID2743457
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole
SMILESCC(C)c1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-19(2)21-10-16-24(17-11-21)31-26(22-8-12-23(13-9-22)28(3,4)5)29-30-27(31)35-18-20-6-14-25(15-7-20)32(33)34/h6-17,19H,18H2,1-5H3
InChIKeyBLGNUZYPPJHQRT-UHFFFAOYSA-N
XLogP7.56
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole (CID 2743457) is 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole is CC(C)c1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole?
The InChIKey is BLGNUZYPPJHQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-19(2)21-10-16-24(17-11-21)31-26(22-8-12-23(13-9-22)28(3,4)5)29-30-27(31)35-18-20-6-14-25(15-7-20)32(33)34/h6-17,19H,18H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole has a molecular weight of 486.64 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole is sourced from PubChem (CID 2743457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).