N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H20N4OS2 — CID 17402916

IUPACN-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C18H20N4OS2/c1-13(17(23)21(2)12-14-8-5-4-6-9-14)25-18-20-19-16(22(18)3)15-10-7-11-24-15/h4-11,13H,12H2,1-3H3
InChIKeyBILWLOPXPZBQEZ-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.68
Rot. Bonds6

About N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 17402916) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID17402916
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC NameN-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C18H20N4OS2/c1-13(17(23)21(2)12-14-8-5-4-6-9-14)25-18-20-19-16(22(18)3)15-10-7-11-24-15/h4-11,13H,12H2,1-3H3
InChIKeyBILWLOPXPZBQEZ-UHFFFAOYSA-N
XLogP3.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405
N-benzyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764675
(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8522199
(2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 161441258
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide
CID 78763589
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16608867
N-[(4-ethylphenyl)methyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24559270
N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42968926
(2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8787138
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 47145785
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylpropanamide
CID 42969549
N,N-dibenzyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16518713

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 17402916) is N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(-c2cccs2)n1C)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is BILWLOPXPZBQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-13(17(23)21(2)12-14-8-5-4-6-9-14)25-18-20-19-16(22(18)3)15-10-7-11-24-15/h4-11,13H,12H2,1-3H3.
What are the key properties of N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 372.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 17402916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).