N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24N4O2S — CID 9341394

IUPACN-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)C2CC2)n1-c1ccccc1
InChIInChI=1S/C22H24N4O2S/c1-15(16-12-13-16)23-20(27)14-29-22-25-24-21(18-10-6-7-11-19(18)28-2)26(22)17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyUBYFFFSNBLCKBT-HNNXBMFYSA-N
MW408.53 g/mol
LogP3.95
Rot. Bonds8

About N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 9341394) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID9341394
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)C2CC2)n1-c1ccccc1
InChIInChI=1S/C22H24N4O2S/c1-15(16-12-13-16)23-20(27)14-29-22-25-24-21(18-10-6-7-11-19(18)28-2)26(22)17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyUBYFFFSNBLCKBT-HNNXBMFYSA-N
XLogP3.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41000856
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1079512
N-cyclooctyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424269
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42976695
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937
4-methoxy-N'-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 1147220
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782384
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 25476542
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide
CID 55402196
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2438961
N-cyclopropyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519964

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 9341394) is N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-c1nnc(SCC(=O)N[C@@H](C)C2CC2)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UBYFFFSNBLCKBT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15(16-12-13-16)23-20(27)14-29-22-25-24-21(18-10-6-7-11-19(18)28-2)26(22)17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 408.53 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 9341394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).