2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide

C23H26N4OS — CID 9451251

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)nnc1C1CC1
InChIInChI=1S/C23H26N4OS/c1-3-27-22(20-13-14-20)25-26-23(27)29-15-21(28)24-16(2)17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3,(H,24,28)/t16-/m0/s1
InChIKeyAXXATRQBSTVZFM-INIZCTEOSA-N
MW406.56 g/mol
LogP4.81
Rot. Bonds8

About 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide (PubChem CID 9451251) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
PubChem CID9451251
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)nnc1C1CC1
InChIInChI=1S/C23H26N4OS/c1-3-27-22(20-13-14-20)25-26-23(27)29-15-21(28)24-16(2)17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3,(H,24,28)/t16-/m0/s1
InChIKeyAXXATRQBSTVZFM-INIZCTEOSA-N
XLogP4.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
2-[3-cyclopropyl-5-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31029843
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46672881
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7442701
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723748
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide
CID 112785601
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46672754
N-(2-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723769
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 855135
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625310
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 7427013
N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46822684

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide (CID 9451251) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide is CCn1c(SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide?
The InChIKey is AXXATRQBSTVZFM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-3-27-22(20-13-14-20)25-26-23(27)29-15-21(28)24-16(2)17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3,(H,24,28)/t16-/m0/s1.
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide has a molecular weight of 406.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide is sourced from PubChem (CID 9451251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).