N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H20N4OS2 — CID 18145403

IUPACN-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(c1ccccc1)N(C)C(=O)CSc1n[nH]c(Cc2cccs2)n1
InChIInChI=1S/C18H20N4OS2/c1-13(14-7-4-3-5-8-14)22(2)17(23)12-25-18-19-16(20-21-18)11-15-9-6-10-24-15/h3-10,13H,11-12H2,1-2H3,(H,19,20,21)
InChIKeyLVGAPRSCUCKCEZ-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.77
Rot. Bonds7

About N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 18145403) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID18145403
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC NameN-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(c1ccccc1)N(C)C(=O)CSc1n[nH]c(Cc2cccs2)n1
InChIInChI=1S/C18H20N4OS2/c1-13(14-7-4-3-5-8-14)22(2)17(23)12-25-18-19-16(20-21-18)11-15-9-6-10-24-15/h3-10,13H,11-12H2,1-2H3,(H,19,20,21)
InChIKeyLVGAPRSCUCKCEZ-UHFFFAOYSA-N
XLogP3.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-sulfamoylphenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2367153
1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4266104
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2496965
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 2999824
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3997187
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4880966
2-[[5-(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 12006210
N-ethyl-2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15945078
1-(2-Methylpiperidin-1-YL)-2-[(5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]ethan-1-one
CID 16030112
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
CID 16286457
N-benzyl-2-[(5-isobutyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 974983
1-(4-methylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4035331

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 18145403) is N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(c1ccccc1)N(C)C(=O)CSc1n[nH]c(Cc2cccs2)n1.
What is the InChIKey of N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LVGAPRSCUCKCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-13(14-7-4-3-5-8-14)22(2)17(23)12-25-18-19-16(20-21-18)11-15-9-6-10-24-15/h3-10,13H,11-12H2,1-2H3,(H,19,20,21).
What are the key properties of N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 372.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 18145403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).