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

C19H25N5O3S — CID 661512

IUPACN-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1
InChIInChI=1S/C19H25N5O3S/c1-3-16(25)21-14-8-6-13(7-9-14)18-22-23-19(24(18)2)28-12-17(26)20-11-15-5-4-10-27-15/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,26)(H,21,25)
InChIKeyPZWLTIKBHNNJHX-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.22
Rot. Bonds8

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

N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide (PubChem CID 661512) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide
PubChem CID661512
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1
InChIInChI=1S/C19H25N5O3S/c1-3-16(25)21-14-8-6-13(7-9-14)18-22-23-19(24(18)2)28-12-17(26)20-11-15-5-4-10-27-15/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,26)(H,21,25)
InChIKeyPZWLTIKBHNNJHX-UHFFFAOYSA-N
XLogP2.22
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide with MolForge

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Related Compounds

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
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 2202493
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-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173
2-[[5-(4-Aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 893042
N-(4-methylphenyl)-2-{[5-(4-morpholinylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1211201

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide?
The IUPAC name of N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide (CID 661512) is N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide is CCC(=O)Nc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1.
What is the InChIKey of N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide?
The InChIKey is PZWLTIKBHNNJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-3-16(25)21-14-8-6-13(7-9-14)18-22-23-19(24(18)2)28-12-17(26)20-11-15-5-4-10-27-15/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,26)(H,21,25).
What are the key properties of N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide?
N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide has a molecular weight of 403.51 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]propanamide is sourced from PubChem (CID 661512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).