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

C26H25ClN4O2S — CID 2026577

IUPAC2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O2S/c1-18(2)22-10-6-7-11-23(22)28-25(32)17-34-26-30-29-24(16-33-21-8-4-3-5-9-21)31(26)20-14-12-19(27)13-15-20/h3-15,18H,16-17H2,1-2H3,(H,28,32)
InChIKeyIXQOSOROCBPPKS-UHFFFAOYSA-N
MW493.03 g/mol
LogP6.35
Rot. Bonds9

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

2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 2026577) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID2026577
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC Name2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O2S/c1-18(2)22-10-6-7-11-23(22)28-25(32)17-34-26-30-29-24(16-33-21-8-4-3-5-9-21)31(26)20-14-12-19(27)13-15-20/h3-15,18H,16-17H2,1-2H3,(H,28,32)
InChIKeyIXQOSOROCBPPKS-UHFFFAOYSA-N
XLogP6.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2947078
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723
N-(2,4-dichlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2030770
2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1023267
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4530698
N-(3,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2026391
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16505240
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42966381
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2028490
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4026406
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2026321
3-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337611

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (CID 2026577) is 2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is IXQOSOROCBPPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-18(2)22-10-6-7-11-23(22)28-25(32)17-34-26-30-29-24(16-33-21-8-4-3-5-9-21)31(26)20-14-12-19(27)13-15-20/h3-15,18H,16-17H2,1-2H3,(H,28,32).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 493.03 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2026577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).