5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole

C38H30N12O4S2 — CID 156600249

IUPAC5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2-c2nc(SCCCCSc3n[nH]c(-c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)n3)n[nH]2)c1
InChIInChI=1S/C38H30N12O4S2/c51-49(52)29-17-9-11-25(21-29)33-31(23-47(45-33)27-13-3-1-4-14-27)35-39-37(43-41-35)55-19-7-8-20-56-38-40-36(42-44-38)32-24-48(28-15-5-2-6-16-28)46-34(32)26-12-10-18-30(22-26)50(53)54/h1-6,9-18,21-24H,7-8,19-20H2,(H,39,41,43)(H,40,42,44)
InChIKeyLURMQHFLAOIGPW-UHFFFAOYSA-N
MW782.87 g/mol
LogP8.44
Rot. Bonds15

About 5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole

5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole (PubChem CID 156600249) has the molecular formula C38H30N12O4S2 and a molecular weight of 782.87 g/mol. Its IUPAC name is 5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole
PubChem CID156600249
Molecular FormulaC38H30N12O4S2
Molecular Weight782.87 g/mol
Exact Mass782.20
IUPAC Name5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2-c2nc(SCCCCSc3n[nH]c(-c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)n3)n[nH]2)c1
InChIInChI=1S/C38H30N12O4S2/c51-49(52)29-17-9-11-25(21-29)33-31(23-47(45-33)27-13-3-1-4-14-27)35-39-37(43-41-35)55-19-7-8-20-56-38-40-36(42-44-38)32-24-48(28-15-5-2-6-16-28)46-34(32)26-12-10-18-30(22-26)50(53)54/h1-6,9-18,21-24H,7-8,19-20H2,(H,39,41,43)(H,40,42,44)
InChIKeyLURMQHFLAOIGPW-UHFFFAOYSA-N
XLogP8.44
TPSA205.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole
CID 154572978
[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
CID 2902690
2-[3-[4-[[5-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 156600244
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 165411683
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393033
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 12021347
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
1,3,4-triphenylpyrazole
CID 555882
dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 5224023
dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4125376
N-(2-bromo-4-nitrophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237347

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole (CID 156600249) is 5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole is O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2-c2nc(SCCCCSc3n[nH]c(-c4cn(-c5ccccc5)nc4-c4cccc([N+](=O)[O-])c4)n3)n[nH]2)c1.
What is the InChIKey of 5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is LURMQHFLAOIGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N12O4S2/c51-49(52)29-17-9-11-25(21-29)33-31(23-47(45-33)27-13-3-1-4-14-27)35-39-37(43-41-35)55-19-7-8-20-56-38-40-36(42-44-38)32-24-48(28-15-5-2-6-16-28)46-34(32)26-12-10-18-30(22-26)50(53)54/h1-6,9-18,21-24H,7-8,19-20H2,(H,39,41,43)(H,40,42,44).
What are the key properties of 5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole?
5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 782.87 g/mol, XLogP of 8.44, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 156600249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).