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

C36H26N8S4 — CID 139206240

IUPAC4-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
SMILESCc1nc(-c2ccccc2)sc1-c1nnc(SSc2nnc(-c3sc(-c4ccccc4)nc3C)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C36H26N8S4/c1-23-29(45-33(37-23)25-15-7-3-8-16-25)31-39-41-35(43(31)27-19-11-5-12-20-27)47-48-36-42-40-32(44(36)28-21-13-6-14-22-28)30-24(2)38-34(46-30)26-17-9-4-10-18-26/h3-22H,1-2H3
InChIKeyRKCYYGSYGUXGAN-UHFFFAOYSA-N
MW698.93 g/mol
LogP9.85
Rot. Bonds9

About 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

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 (PubChem CID 139206240) has the molecular formula C36H26N8S4 and a molecular weight of 698.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID139206240
Molecular FormulaC36H26N8S4
Molecular Weight698.93 g/mol
Exact Mass698.12
IUPAC Name4-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
SMILESCc1nc(-c2ccccc2)sc1-c1nnc(SSc2nnc(-c3sc(-c4ccccc4)nc3C)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C36H26N8S4/c1-23-29(45-33(37-23)25-15-7-3-8-16-25)31-39-41-35(43(31)27-19-11-5-12-20-27)47-48-36-42-40-32(44(36)28-21-13-6-14-22-28)30-24(2)38-34(46-30)26-17-9-4-10-18-26/h3-22H,1-2H3
InChIKeyRKCYYGSYGUXGAN-UHFFFAOYSA-N
XLogP9.85
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.93
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18709424
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-(3-bromophenyl)-5-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 21239944
4-methyl-5-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)thiadiazole
CID 54397147
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
4-methyl-5-(2-methylpyrazol-3-yl)-2-phenyl-1,3-thiazole
CID 2768051
4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1478768
4-methyl-2-phenyl-5-(1H-pyrazol-5-yl)-1,3-thiazole
CID 1480004
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245
5-imidazo[1,2-a]pyridin-2-yl-4-methyl-2-phenyl-1,3-thiazole
CID 4675031
4-methyl-2-phenyl-5-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazole
CID 139226873

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2ccccc2)sc1-c1nnc(SSc2nnc(-c3sc(-c4ccccc4)nc3C)n2-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RKCYYGSYGUXGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N8S4/c1-23-29(45-33(37-23)25-15-7-3-8-16-25)31-39-41-35(43(31)27-19-11-5-12-20-27)47-48-36-42-40-32(44(36)28-21-13-6-14-22-28)30-24(2)38-34(46-30)26-17-9-4-10-18-26/h3-22H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 698.93 g/mol, XLogP of 9.85, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139206240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).