2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide

C25H30N4O2S — CID 55524400

IUPAC2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide
SMILESCCCCn1c(SCC(=O)NC(c2ccccc2)C2CC2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C25H30N4O2S/c1-3-4-16-29-24(20-12-14-21(31-2)15-13-20)27-28-25(29)32-17-22(30)26-23(19-10-11-19)18-8-6-5-7-9-18/h5-9,12-15,19,23H,3-4,10-11,16-17H2,1-2H3,(H,26,30)
InChIKeyOWQYYJNDPUQJFE-UHFFFAOYSA-N
MW450.61 g/mol
LogP5.11
Rot. Bonds11

About 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide

2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide (PubChem CID 55524400) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide
PubChem CID55524400
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide
SMILESCCCCn1c(SCC(=O)NC(c2ccccc2)C2CC2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C25H30N4O2S/c1-3-4-16-29-24(20-12-14-21(31-2)15-13-20)27-28-25(29)32-17-22(30)26-23(19-10-11-19)18-8-6-5-7-9-18/h5-9,12-15,19,23H,3-4,10-11,16-17H2,1-2H3,(H,26,30)
InChIKeyOWQYYJNDPUQJFE-UHFFFAOYSA-N
XLogP5.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55524518
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 55524329
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7146350
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134923
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 134038165
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
CID 60583263
N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(3-ethoxypropyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17078348
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2611934
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813220
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146297
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146296

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide?
The IUPAC name of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide (CID 55524400) is 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide is CCCCn1c(SCC(=O)NC(c2ccccc2)C2CC2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide?
The InChIKey is OWQYYJNDPUQJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-3-4-16-29-24(20-12-14-21(31-2)15-13-20)27-28-25(29)32-17-22(30)26-23(19-10-11-19)18-8-6-5-7-9-18/h5-9,12-15,19,23H,3-4,10-11,16-17H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide?
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide has a molecular weight of 450.61 g/mol, XLogP of 5.11, 11 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-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide is sourced from PubChem (CID 55524400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).