N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23ClN4O2S — CID 1134646

IUPACN-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2ccccc2)n1CCc1ccccc1)Nc1ccccc1Cl
InChIInChI=1S/C25H23ClN4O2S/c26-21-13-7-8-14-22(21)27-24(31)18-33-25-29-28-23(17-32-20-11-5-2-6-12-20)30(25)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2,(H,27,31)
InChIKeyHKZGVRARUVRCGL-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.48
Rot. Bonds10

About N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1134646) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1134646
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC NameN-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2ccccc2)n1CCc1ccccc1)Nc1ccccc1Cl
InChIInChI=1S/C25H23ClN4O2S/c26-21-13-7-8-14-22(21)27-24(31)18-33-25-29-28-23(17-32-20-11-5-2-6-12-20)30(25)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2,(H,27,31)
InChIKeyHKZGVRARUVRCGL-UHFFFAOYSA-N
XLogP5.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181110
N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19212966
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153765
N-methyl-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154728
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723
N-(2-chlorophenyl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165691
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126111051
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733210
N-[[(2R)-oxolan-2-yl]methyl]-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25453713
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17305507
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153799
3-methylsulfanyl-5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 862404

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1134646) is N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(COc2ccccc2)n1CCc1ccccc1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HKZGVRARUVRCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c26-21-13-7-8-14-22(21)27-24(31)18-33-25-29-28-23(17-32-20-11-5-2-6-12-20)30(25)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2,(H,27,31).
What are the key properties of N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 479.01 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1134646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).