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

C27H26N8O2S — CID 10055421

IUPAC5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N8O2S/c1-2-3-12-25-28-31-27(38-18-21-8-4-7-11-24(21)35(36)37)34(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)26-29-32-33-30-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,29,30,32,33)
InChIKeyZORHROMCXSOKDR-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.72
Rot. Bonds11

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

5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10055421) has the molecular formula C27H26N8O2S and a molecular weight of 526.63 g/mol. Its IUPAC name is 5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10055421
Molecular FormulaC27H26N8O2S
Molecular Weight526.63 g/mol
Exact Mass526.19
IUPAC Name5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N8O2S/c1-2-3-12-25-28-31-27(38-18-21-8-4-7-11-24(21)35(36)37)34(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)26-29-32-33-30-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,29,30,32,33)
InChIKeyZORHROMCXSOKDR-UHFFFAOYSA-N
XLogP5.72
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.72
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-[4''-(3-Butyl-5-cyclohexylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10032191
5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 10096735
5-[4''-(3-Butyl-5-phenethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10323527
5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10392565
4-Benzyl-3-benzylsulfanyl-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151363208
4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 1316660
5-[2-[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10028751
4-Benzyl-3-benzylsulfanyl-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 155539364
3-benzyl-4-ethyl-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 1319415
4-Benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole
CID 155560714
3-Benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole
CID 155561602

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10055421) is 5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is ZORHROMCXSOKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2S/c1-2-3-12-25-28-31-27(38-18-21-8-4-7-11-24(21)35(36)37)34(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)26-29-32-33-30-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,29,30,32,33).
What are the key properties of 5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 526.63 g/mol, XLogP of 5.72, 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-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10055421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).