3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole

C38H25N3S — CID 58518733

IUPAC3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccccc3-c3ccccc3-c3cccc4c3sc3ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C38H25N3S/c1-3-14-26(15-4-1)37-39-40-38(41(37)27-16-5-2-6-17-27)34-22-10-9-20-30(34)28-18-7-8-19-29(28)32-23-13-24-33-31-21-11-12-25-35(31)42-36(32)33/h1-25H
InChIKeyAHUZQYZBVIPFQP-UHFFFAOYSA-N
MW555.71 g/mol
LogP10.30
Rot. Bonds5

About 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole

3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 58518733) has the molecular formula C38H25N3S and a molecular weight of 555.71 g/mol. Its IUPAC name is 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole
PubChem CID58518733
Molecular FormulaC38H25N3S
Molecular Weight555.71 g/mol
Exact Mass555.18
IUPAC Name3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccccc3-c3ccccc3-c3cccc4c3sc3ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C38H25N3S/c1-3-14-26(15-4-1)37-39-40-38(41(37)27-16-5-2-6-17-27)34-22-10-9-20-30(34)28-18-7-8-19-29(28)32-23-13-24-33-31-21-11-12-25-35(31)42-36(32)33/h1-25H
InChIKeyAHUZQYZBVIPFQP-UHFFFAOYSA-N
XLogP10.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-4,5-diphenyl-1,2,4-triazole
CID 58518696
4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;deuteride;dibenzothiophen-4-ylboronic acid;4-(4-dibenzothiophen-4-ylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 158499338
3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518659
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[2-(2-methylphenyl)phenyl]dibenzothiophene;4-(3-methyl-2-phenylphenyl)dibenzothiophene;1-[2-(2-methylphenyl)phenyl]-9-phenylcarbazole;1-(3-methyl-2-phenylphenyl)-9-phenylcarbazole
CID 162176901
9-[4-[4-phenyl-5-(2-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]carbazole
CID 59845028
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(4-chloro-2-phenylphenyl)dibenzothiophene
CID 139338092
2-(3-dibenzothiophen-4-ylphenyl)-1-phenyl-5,6-dihydrobenzimidazole
CID 164976500
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068758
9-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580043
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole (CID 58518733) is 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole is c1ccc(-c2nnc(-c3ccccc3-c3ccccc3-c3cccc4c3sc3ccccc34)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole?
The InChIKey is AHUZQYZBVIPFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3S/c1-3-14-26(15-4-1)37-39-40-38(41(37)27-16-5-2-6-17-27)34-22-10-9-20-30(34)28-18-7-8-19-29(28)32-23-13-24-33-31-21-11-12-25-35(31)42-36(32)33/h1-25H.
What are the key properties of 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole?
3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 555.71 g/mol, XLogP of 10.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 58518733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).