3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine

C20H19N3OS — CID 6416736

IUPAC3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine
SMILESc1ccc(-c2nnc(SCC3CCCO3)nc2-c2ccccc2)cc1
InChIInChI=1S/C20H19N3OS/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)22-23-20(21-18)25-14-17-12-7-13-24-17/h1-6,8-11,17H,7,12-14H2
InChIKeyFNAUWAQVSINIOV-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.48
Rot. Bonds5

About 3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine

3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine (PubChem CID 6416736) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine
PubChem CID6416736
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine
SMILESc1ccc(-c2nnc(SCC3CCCO3)nc2-c2ccccc2)cc1
InChIInChI=1S/C20H19N3OS/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)22-23-20(21-18)25-14-17-12-7-13-24-17/h1-6,8-11,17H,7,12-14H2
InChIKeyFNAUWAQVSINIOV-UHFFFAOYSA-N
XLogP4.48
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 206796
CID 206796
CID 2816402
CID 2816402
CID 6416725
CID 6416725
CID 2771875
CID 2771875
CID 24063
CID 24063
CID 6402754
CID 6402754
CID 10337963
CID 10337963
CID 2789036
CID 2789036
CID 3047201
CID 3047201
CID 2870544
CID 2870544
CID 6416305
CID 6416305
CID 6416722
CID 6416722

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine (CID 6416736) is 3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine is c1ccc(-c2nnc(SCC3CCCO3)nc2-c2ccccc2)cc1.
What is the InChIKey of 3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine?
The InChIKey is FNAUWAQVSINIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)22-23-20(21-18)25-14-17-12-7-13-24-17/h1-6,8-11,17H,7,12-14H2.
What are the key properties of 3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine?
3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine has a molecular weight of 349.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 6416736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).