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

C23H24N4O2S — CID 6416725

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)NCC1CCCO1
InChIInChI=1S/C23H24N4O2S/c1-16(22(28)24-15-19-13-8-14-29-19)30-23-25-20(17-9-4-2-5-10-17)21(26-27-23)18-11-6-3-7-12-18/h2-7,9-12,16,19H,8,13-15H2,1H3,(H,24,28)
InChIKeyKEISLDNNCBCKDT-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.98
Rot. Bonds7

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

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 6416725) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID6416725
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)NCC1CCCO1
InChIInChI=1S/C23H24N4O2S/c1-16(22(28)24-15-19-13-8-14-29-19)30-23-25-20(17-9-4-2-5-10-17)21(26-27-23)18-11-6-3-7-12-18/h2-7,9-12,16,19H,8,13-15H2,1H3,(H,24,28)
InChIKeyKEISLDNNCBCKDT-UHFFFAOYSA-N
XLogP3.98
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.98
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)propanamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 6416725) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is CC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)NCC1CCCO1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is KEISLDNNCBCKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-16(22(28)24-15-19-13-8-14-29-19)30-23-25-20(17-9-4-2-5-10-17)21(26-27-23)18-11-6-3-7-12-18/h2-7,9-12,16,19H,8,13-15H2,1H3,(H,24,28).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 420.54 g/mol, XLogP of 3.98, 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)propanamide is sourced from PubChem (CID 6416725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).