2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

C17H22N4O2S — CID 3000214

IUPAC2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1nnc(SC(C)C(=O)NCC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-12(16(22)18-11-15-9-6-10-23-15)24-17-20-19-13(2)21(17)14-7-4-3-5-8-14/h3-5,7-8,12,15H,6,9-11H2,1-2H3,(H,18,22)
InChIKeyKDRDBNITYNWULF-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.35
Rot. Bonds6

About 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 3000214) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID3000214
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1nnc(SC(C)C(=O)NCC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-12(16(22)18-11-15-9-6-10-23-15)24-17-20-19-13(2)21(17)14-7-4-3-5-8-14/h3-5,7-8,12,15H,6,9-11H2,1-2H3,(H,18,22)
InChIKeyKDRDBNITYNWULF-UHFFFAOYSA-N
XLogP2.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 3000214) is 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is Cc1nnc(SC(C)C(=O)NCC2CCCO2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is KDRDBNITYNWULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12(16(22)18-11-15-9-6-10-23-15)24-17-20-19-13(2)21(17)14-7-4-3-5-8-14/h3-5,7-8,12,15H,6,9-11H2,1-2H3,(H,18,22).
What are the key properties of 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 346.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 3000214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).