N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H28N4OS — CID 55518002

IUPACN,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CN(CC(C)C)C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1
InChIInChI=1S/C20H28N4OS/c1-15(2)12-24(13-16(3)4)19(25)14-26-20-21-18(22-23-20)11-10-17-8-6-5-7-9-17/h5-11,15-16H,12-14H2,1-4H3,(H,21,22,23)/b11-10+
InChIKeyHXWNGIWOQNKDKH-ZHACJKMWSA-N
MW372.54 g/mol
LogP4.21
Rot. Bonds9

About N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55518002) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55518002
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CN(CC(C)C)C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1
InChIInChI=1S/C20H28N4OS/c1-15(2)12-24(13-16(3)4)19(25)14-26-20-21-18(22-23-20)11-10-17-8-6-5-7-9-17/h5-11,15-16H,12-14H2,1-4H3,(H,21,22,23)/b11-10+
InChIKeyHXWNGIWOQNKDKH-ZHACJKMWSA-N
XLogP4.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 91941280
N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 55518512
N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518599
N-(2-methyl-1-phenylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518681
3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 55875665
3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 60561783
N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 103598026
N-ethyl-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 46987131
N'-[2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 16620144
N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 166334982
N-(phenylcarbamoyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55518757
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55517842

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55518002) is N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)CN(CC(C)C)C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1.
What is the InChIKey of N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HXWNGIWOQNKDKH-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-15(2)12-24(13-16(3)4)19(25)14-26-20-21-18(22-23-20)11-10-17-8-6-5-7-9-17/h5-11,15-16H,12-14H2,1-4H3,(H,21,22,23)/b11-10+.
What are the key properties of N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 372.54 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55518002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).