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

C18H24N4O2S — CID 3168434

IUPAC2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(C)n2CC2CCCO2)cc1
InChIInChI=1S/C18H24N4O2S/c1-12-6-8-15(9-7-12)19-17(23)13(2)25-18-21-20-14(3)22(18)11-16-5-4-10-24-16/h6-9,13,16H,4-5,10-11H2,1-3H3,(H,19,23)
InChIKeyWIADXEKFVMNTDG-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.19
Rot. Bonds6

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

2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 3168434) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID3168434
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(C)n2CC2CCCO2)cc1
InChIInChI=1S/C18H24N4O2S/c1-12-6-8-15(9-7-12)19-17(23)13(2)25-18-21-20-14(3)22(18)11-16-5-4-10-24-16/h6-9,13,16H,4-5,10-11H2,1-3H3,(H,19,23)
InChIKeyWIADXEKFVMNTDG-UHFFFAOYSA-N
XLogP3.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
N-(4-Isopropyl-phenyl)-2-(4-methyl-5-morpholin-4-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2972182
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168429
N-tert-Butyl-2-[4-(4-dimethylamino-benzylamino)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1017363
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 2202493
(3-Chloro-4-methyl-phenyl)-[5-(2-piperidin-1-yl-ethylsulfanyl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylmethyl]-amine
CID 645075
2-[5-Isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-m-tolyl-acetamide
CID 647190
2-[5-[(2,4-Dimethyl-phenylamino)-methyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 650762
N-(3,5-Dimethyl-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653426
2-{4-Benzyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-morpholin-4-yl-ethanone
CID 654657

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (CID 3168434) is 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2CC2CCCO2)cc1.
What is the InChIKey of 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is WIADXEKFVMNTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12-6-8-15(9-7-12)19-17(23)13(2)25-18-21-20-14(3)22(18)11-16-5-4-10-24-16/h6-9,13,16H,4-5,10-11H2,1-3H3,(H,19,23).
What are the key properties of 2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 360.48 g/mol, XLogP of 3.19, 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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 3168434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).