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

C17H18N4OS2 — CID 42968926

IUPACN-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(-c2cccs2)n1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C17H18N4OS2/c1-12(16(22)21(2)11-13-7-4-3-5-8-13)24-17-18-15(19-20-17)14-9-6-10-23-14/h3-10,12H,11H2,1-2H3,(H,18,19,20)
InChIKeyAXCSYDGSUCOCDL-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.67
Rot. Bonds6

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

N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 42968926) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID42968926
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC NameN-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(-c2cccs2)n1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C17H18N4OS2/c1-12(16(22)21(2)11-13-7-4-3-5-8-13)24-17-18-15(19-20-17)14-9-6-10-23-14/h3-10,12H,11H2,1-2H3,(H,18,19,20)
InChIKeyAXCSYDGSUCOCDL-UHFFFAOYSA-N
XLogP3.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-methyl-N-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857176
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 100515605
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456934
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17402916
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 9266342
(2S)-N-(phenylcarbamoyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41323944
(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738934
N-(2-methylsulfanylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140075
N-phenyl-N-propan-2-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457118
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7457025
(2S)-N-(3,5-dichlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-N-(4-acetylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 42968926) is N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1n[nH]c(-c2cccs2)n1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is AXCSYDGSUCOCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-12(16(22)21(2)11-13-7-4-3-5-8-13)24-17-18-15(19-20-17)14-9-6-10-23-14/h3-10,12H,11H2,1-2H3,(H,18,19,20).
What are the key properties of N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 358.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 42968926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).