2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide

C20H22N4OS2 — CID 166214359

IUPAC2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
SMILESCc1ccccc1/C=C/c1nc(SCC(=O)Nc2sc(C)c(C)c2C)n[nH]1
InChIInChI=1S/C20H22N4OS2/c1-12-7-5-6-8-16(12)9-10-17-21-20(24-23-17)26-11-18(25)22-19-14(3)13(2)15(4)27-19/h5-10H,11H2,1-4H3,(H,22,25)(H,21,23,24)/b10-9+
InChIKeyJIJINJXBVODSMK-MDZDMXLPSA-N
MW398.56 g/mol
LogP5.00
Rot. Bonds6

About 2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide

2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide (PubChem CID 166214359) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
PubChem CID166214359
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
SMILESCc1ccccc1/C=C/c1nc(SCC(=O)Nc2sc(C)c(C)c2C)n[nH]1
InChIInChI=1S/C20H22N4OS2/c1-12-7-5-6-8-16(12)9-10-17-21-20(24-23-17)26-11-18(25)22-19-14(3)13(2)15(4)27-19/h5-10H,11H2,1-4H3,(H,22,25)(H,21,23,24)/b10-9+
InChIKeyJIJINJXBVODSMK-MDZDMXLPSA-N
XLogP5.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17445617
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 5297818
N,N-dimethyl-2-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 91941280
N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518599
ethyl 4-ethyl-2-[[2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 135623640
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24607940
N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 103598026
N-(2-methyl-1-phenylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518681
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide
CID 16874537
N'-[2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 16620144
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24607812
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16620126

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide?
The IUPAC name of 2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide (CID 166214359) is 2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide is Cc1ccccc1/C=C/c1nc(SCC(=O)Nc2sc(C)c(C)c2C)n[nH]1.
What is the InChIKey of 2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide?
The InChIKey is JIJINJXBVODSMK-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-12-7-5-6-8-16(12)9-10-17-21-20(24-23-17)26-11-18(25)22-19-14(3)13(2)15(4)27-19/h5-10H,11H2,1-4H3,(H,22,25)(H,21,23,24)/b10-9+.
What are the key properties of 2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide?
2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide has a molecular weight of 398.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide is sourced from PubChem (CID 166214359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).