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

C34H30N8O4S2 — CID 14066214

IUPAC3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(CCCCc2nnc(SCc3ccccc3[N+](=O)[O-])n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C34H30N8O4S2/c43-41(44)29-19-9-7-13-25(29)23-47-33-37-35-31(39(33)27-15-3-1-4-16-27)21-11-12-22-32-36-38-34(40(32)28-17-5-2-6-18-28)48-24-26-14-8-10-20-30(26)42(45)46/h1-10,13-20H,11-12,21-24H2
InChIKeyUVQAMIHEGCGYTB-UHFFFAOYSA-N
MW678.80 g/mol
LogP7.81
Rot. Bonds15

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

3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole (PubChem CID 14066214) has the molecular formula C34H30N8O4S2 and a molecular weight of 678.80 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole
PubChem CID14066214
Molecular FormulaC34H30N8O4S2
Molecular Weight678.80 g/mol
Exact Mass678.18
IUPAC Name3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(CCCCc2nnc(SCc3ccccc3[N+](=O)[O-])n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C34H30N8O4S2/c43-41(44)29-19-9-7-13-25(29)23-47-33-37-35-31(39(33)27-15-3-1-4-16-27)21-11-12-22-32-36-38-34(40(32)28-17-5-2-6-18-28)48-24-26-14-8-10-20-30(26)42(45)46/h1-10,13-20H,11-12,21-24H2
InChIKeyUVQAMIHEGCGYTB-UHFFFAOYSA-N
XLogP7.81
TPSA147.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565
4-[[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126216278
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 40715148
3-[(2-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 727587
3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 46645160
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
3-[(2-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493442
2-[[5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50965747
1-tert-butyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 35189833
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 42756185

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole (CID 14066214) is 3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole is O=[N+]([O-])c1ccccc1CSc1nnc(CCCCc2nnc(SCc3ccccc3[N+](=O)[O-])n2-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole?
The InChIKey is UVQAMIHEGCGYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O4S2/c43-41(44)29-19-9-7-13-25(29)23-47-33-37-35-31(39(33)27-15-3-1-4-16-27)21-11-12-22-32-36-38-34(40(32)28-17-5-2-6-18-28)48-24-26-14-8-10-20-30(26)42(45)46/h1-10,13-20H,11-12,21-24H2.
What are the key properties of 3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole?
3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole has a molecular weight of 678.80 g/mol, XLogP of 7.81, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 14066214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).