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

C22H22N4O2S — CID 6416722

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCC1CCCO1
InChIInChI=1S/C22H22N4O2S/c27-19(23-14-18-12-7-13-28-18)15-29-22-24-20(16-8-3-1-4-9-16)21(25-26-22)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,23,27)
InChIKeyQROLVGVVYZVIPC-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.59
Rot. Bonds7

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

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 6416722) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID6416722
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCC1CCCO1
InChIInChI=1S/C22H22N4O2S/c27-19(23-14-18-12-7-13-28-18)15-29-22-24-20(16-8-3-1-4-9-16)21(25-26-22)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,23,27)
InChIKeyQROLVGVVYZVIPC-UHFFFAOYSA-N
XLogP3.59
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 6416722) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCC1CCCO1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is QROLVGVVYZVIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-19(23-14-18-12-7-13-28-18)15-29-22-24-20(16-8-3-1-4-9-16)21(25-26-22)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,23,27).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 406.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 6416722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).