N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C19H18N4OS — CID 166334982

IUPACN-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCNC(=O)c1cccc(CSc2n[nH]c(/C=C/c3ccccc3)n2)c1
InChIInChI=1S/C19H18N4OS/c1-20-18(24)16-9-5-8-15(12-16)13-25-19-21-17(22-23-19)11-10-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,20,24)(H,21,22,23)/b11-10+
InChIKeyCYJOJUBQYROTOR-ZHACJKMWSA-N
MW350.45 g/mol
LogP3.63
Rot. Bonds6

About N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 166334982) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID166334982
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC NameN-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCNC(=O)c1cccc(CSc2n[nH]c(/C=C/c3ccccc3)n2)c1
InChIInChI=1S/C19H18N4OS/c1-20-18(24)16-9-5-8-15(12-16)13-25-19-21-17(22-23-19)11-10-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,20,24)(H,21,22,23)/b11-10+
InChIKeyCYJOJUBQYROTOR-ZHACJKMWSA-N
XLogP3.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide
CID 20597401
3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 55518003
N,N-dimethyl-2-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 91941280
3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
CID 16620207
N-(2-methyl-1-phenylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518681
N'-[2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 16620144
N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide
CID 18007817
N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518002
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 134001584
N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 55861309
3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 166195907
3-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 8708318

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 166334982) is N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is CNC(=O)c1cccc(CSc2n[nH]c(/C=C/c3ccccc3)n2)c1.
What is the InChIKey of N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is CYJOJUBQYROTOR-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-20-18(24)16-9-5-8-15(12-16)13-25-19-21-17(22-23-19)11-10-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,20,24)(H,21,22,23)/b11-10+.
What are the key properties of N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 350.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 166334982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).