2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C24H26N4O2S — CID 6416305

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26N4O2S/c1-16-5-9-18(10-6-16)22-23(19-11-7-17(2)8-12-19)27-28-24(26-22)31-15-21(29)25-14-20-4-3-13-30-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,29)
InChIKeyQHYLSSDLDUESDZ-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.21
Rot. Bonds7

About 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 6416305) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID6416305
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H26N4O2S/c1-16-5-9-18(10-6-16)22-23(19-11-7-17(2)8-12-19)27-28-24(26-22)31-15-21(29)25-14-20-4-3-13-30-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,29)
InChIKeyQHYLSSDLDUESDZ-UHFFFAOYSA-N
XLogP4.21
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 6416305) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is QHYLSSDLDUESDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-16-5-9-18(10-6-16)22-23(19-11-7-17(2)8-12-19)27-28-24(26-22)31-15-21(29)25-14-20-4-3-13-30-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,29).
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 434.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 6416305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).