acetonitrile;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

C38H29N9S4 — CID 139206239

IUPACacetonitrile;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
SMILESCC#N.Cc1nc(-c2ccccc2)sc1-c1nnc(SSc2nnc(-c3sc(-c4ccccc4)nc3C)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C36H26N8S4.C2H3N/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;1-2-3/h3-22H,1-2H3;1H3
InChIKeyIDGHJDOBYPTSDE-UHFFFAOYSA-N
MW739.98 g/mol
LogP10.38
Rot. Bonds9

About acetonitrile;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

acetonitrile;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 139206239) has the molecular formula C38H29N9S4 and a molecular weight of 739.98 g/mol. Its IUPAC name is acetonitrile;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 Nameacetonitrile;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 CID139206239
Molecular FormulaC38H29N9S4
Molecular Weight739.98 g/mol
Exact Mass739.14
IUPAC Nameacetonitrile;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
SMILESCC#N.Cc1nc(-c2ccccc2)sc1-c1nnc(SSc2nnc(-c3sc(-c4ccccc4)nc3C)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C36H26N8S4.C2H3N/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;1-2-3/h3-22H,1-2H3;1H3
InChIKeyIDGHJDOBYPTSDE-UHFFFAOYSA-N
XLogP10.38
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.98
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze acetonitrile;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;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 acetonitrile;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 139206239) is acetonitrile;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 acetonitrile;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 acetonitrile;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 CC#N.Cc1nc(-c2ccccc2)sc1-c1nnc(SSc2nnc(-c3sc(-c4ccccc4)nc3C)n2-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of acetonitrile;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 IDGHJDOBYPTSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N8S4.C2H3N/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;1-2-3/h3-22H,1-2H3;1H3.
What are the key properties of acetonitrile;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?
acetonitrile;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 739.98 g/mol, XLogP of 10.38, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;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 139206239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).