2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide

C25H31ClN4O2S — CID 3597989

IUPAC2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CCCC)cc1
InChIInChI=1S/C25H31ClN4O2S/c1-3-5-7-19-8-12-21(13-9-19)27-24(31)18-33-25-29-28-23(30(25)16-6-4-2)17-32-22-14-10-20(26)11-15-22/h8-15H,3-7,16-18H2,1-2H3,(H,27,31)
InChIKeyANTJXSWZXNVSND-UHFFFAOYSA-N
MW487.07 g/mol
LogP6.38
Rot. Bonds13

About 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide

2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide (PubChem CID 3597989) has the molecular formula C25H31ClN4O2S and a molecular weight of 487.07 g/mol. Its IUPAC name is 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide
PubChem CID3597989
Molecular FormulaC25H31ClN4O2S
Molecular Weight487.07 g/mol
Exact Mass486.19
IUPAC Name2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CCCC)cc1
InChIInChI=1S/C25H31ClN4O2S/c1-3-5-7-19-8-12-21(13-9-19)27-24(31)18-33-25-29-28-23(30(25)16-6-4-2)17-32-22-14-10-20(26)11-15-22/h8-15H,3-7,16-18H2,1-2H3,(H,27,31)
InChIKeyANTJXSWZXNVSND-UHFFFAOYSA-N
XLogP6.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.07
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide?
The IUPAC name of 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide (CID 3597989) is 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide.
What is the SMILES notation for 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide?
The canonical SMILES for 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide is CCCCc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CCCC)cc1.
What is the InChIKey of 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide?
The InChIKey is ANTJXSWZXNVSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2S/c1-3-5-7-19-8-12-21(13-9-19)27-24(31)18-33-25-29-28-23(30(25)16-6-4-2)17-32-22-14-10-20(26)11-15-22/h8-15H,3-7,16-18H2,1-2H3,(H,27,31).
What are the key properties of 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide?
2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide has a molecular weight of 487.07 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide is sourced from PubChem (CID 3597989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).