5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole

C27H26N8O3S — CID 10392565

IUPAC5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(S(=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N8O3S/c1-2-3-8-25-28-31-27(39(38)18-20-11-15-22(16-12-20)35(36)37)34(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-29-32-33-30-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,29,30,32,33)
InChIKeyYRUYOXTUVASEKM-UHFFFAOYSA-N
MW542.63 g/mol
LogP4.73
Rot. Bonds11

About 5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10392565) has the molecular formula C27H26N8O3S and a molecular weight of 542.63 g/mol. Its IUPAC name is 5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10392565
Molecular FormulaC27H26N8O3S
Molecular Weight542.63 g/mol
Exact Mass542.18
IUPAC Name5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(S(=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N8O3S/c1-2-3-8-25-28-31-27(39(38)18-20-11-15-22(16-12-20)35(36)37)34(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-29-32-33-30-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,29,30,32,33)
InChIKeyYRUYOXTUVASEKM-UHFFFAOYSA-N
XLogP4.73
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.73
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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Related Compounds

5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 9984360
5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10055421
4-Methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1316660
3-benzyl-4-ethyl-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 1319415
4-Benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole
CID 155560714
3-(4-Tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-(4-propan-2-ylphenyl)-1,2,4-triazole
CID 2743457
N-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide
CID 76322692
4-Benzyl-3-[[3-nitro-5-(trifluoromethyl)phenyl]methylsulfanyl]-5-(p-tolyl)-1,2,4-triazole
CID 155569237
4-Ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319783
4-allyl-3-(benzylthio)-5-(4-nitrophenyl)-4H-1,2,4-triazole
CID 1371241
4-Ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 896987
4-Cyclohexyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2404615

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10392565) is 5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(S(=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is YRUYOXTUVASEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3S/c1-2-3-8-25-28-31-27(39(38)18-20-11-15-22(16-12-20)35(36)37)34(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-29-32-33-30-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,29,30,32,33).
What are the key properties of 5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 542.63 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10392565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).