3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole

C21H15N3S — CID 121344276

IUPAC3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole
SMILESCn1nc(-c2cccc3c2sc2ccccc23)nc1-c1ccccc1
InChIInChI=1S/C21H15N3S/c1-24-21(14-8-3-2-4-9-14)22-20(23-24)17-12-7-11-16-15-10-5-6-13-18(15)25-19(16)17/h2-13H,1H3
InChIKeyUTMTXXVBSTUFTC-UHFFFAOYSA-N
MW341.44 g/mol
LogP5.52
Rot. Bonds2

About 3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole

3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole (PubChem CID 121344276) has the molecular formula C21H15N3S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole
PubChem CID121344276
Molecular FormulaC21H15N3S
Molecular Weight341.44 g/mol
Exact Mass341.10
IUPAC Name3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole
SMILESCn1nc(-c2cccc3c2sc2ccccc23)nc1-c1ccccc1
InChIInChI=1S/C21H15N3S/c1-24-21(14-8-3-2-4-9-14)22-20(23-24)17-12-7-11-16-15-10-5-6-13-18(15)25-19(16)17/h2-13H,1H3
InChIKeyUTMTXXVBSTUFTC-UHFFFAOYSA-N
XLogP5.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4,6-dimethyl-1,3,5-triazine
CID 134472341
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027
2-chloro-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 118539812
2-dibenzothiophen-4-yl-4-ethyl-6-phenyl-1,3,5-triazine
CID 146367883
2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 164737126
2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 177112658
4-dibenzothiophen-4-yl-6-methyl-2-(2-phenylphenyl)pyrimidine
CID 148792631
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
2-naphtho[1,2-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 146658673
2-dibenzothiophen-4-yl-4-iodo-6-methyl-1,3,5-triazine
CID 170186944
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine
CID 155079114

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole (CID 121344276) is 3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole is Cn1nc(-c2cccc3c2sc2ccccc23)nc1-c1ccccc1.
What is the InChIKey of 3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole?
The InChIKey is UTMTXXVBSTUFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3S/c1-24-21(14-8-3-2-4-9-14)22-20(23-24)17-12-7-11-16-15-10-5-6-13-18(15)25-19(16)17/h2-13H,1H3.
What are the key properties of 3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole?
3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 341.44 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 121344276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).