4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol

C24H17N9S6 — CID 136997108

IUPAC4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol
SMILESSc1nnc(SSc2nnc(SSc3nnc(S)n3-c3ccccc3)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H17N9S6/c34-19-25-27-21(31(19)16-10-4-1-5-11-16)36-38-23-29-30-24(33(23)18-14-8-3-9-15-18)39-37-22-28-26-20(35)32(22)17-12-6-2-7-13-17/h1-15H,(H,25,34)(H,26,35)
InChIKeySSOOSFFIMBSFOQ-UHFFFAOYSA-N
MW623.87 g/mol
LogP6.60
Rot. Bonds9

About 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol

4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol (PubChem CID 136997108) has the molecular formula C24H17N9S6 and a molecular weight of 623.87 g/mol. Its IUPAC name is 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol.

Molecular Properties

Compound Name4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol
PubChem CID136997108
Molecular FormulaC24H17N9S6
Molecular Weight623.87 g/mol
Exact Mass622.99
IUPAC Name4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol
SMILESSc1nnc(SSc2nnc(SSc3nnc(S)n3-c3ccccc3)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H17N9S6/c34-19-25-27-21(31(19)16-10-4-1-5-11-16)36-38-23-29-30-24(33(23)18-14-8-3-9-15-18)39-37-22-28-26-20(35)32(22)17-12-6-2-7-13-17/h1-15H,(H,25,34)(H,26,35)
InChIKeySSOOSFFIMBSFOQ-UHFFFAOYSA-N
XLogP6.60
TPSA92.13 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.87
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol with MolForge

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Launch Full Analysis

Related Compounds

5-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)disulfanyl]-4-phenyl-1,2,4-triazol-3-amine
CID 138721906
3-(3-bromophenyl)-5-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 21239944
3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 4530857
3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 3115029
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
4-methyl-5-[5-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenyl-1,3-thiazole
CID 139206240
2-methylsulfanyl-3-phenylimidazol-4-amine
CID 101471357
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 82044169
(R)-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-phenylmethanol
CID 1238928
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132789405

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol?
The IUPAC name of 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol (CID 136997108) is 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol.
What is the SMILES notation for 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol?
The canonical SMILES for 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol is Sc1nnc(SSc2nnc(SSc3nnc(S)n3-c3ccccc3)n2-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol?
The InChIKey is SSOOSFFIMBSFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N9S6/c34-19-25-27-21(31(19)16-10-4-1-5-11-16)36-38-23-29-30-24(33(23)18-14-8-3-9-15-18)39-37-22-28-26-20(35)32(22)17-12-6-2-7-13-17/h1-15H,(H,25,34)(H,26,35).
What are the key properties of 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol?
4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol has a molecular weight of 623.87 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-[[4-phenyl-5-[(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)disulfanyl]-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole-3-thiol is sourced from PubChem (CID 136997108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).