2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide

C22H24N4O2S — CID 31506753

IUPAC2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCC3(c4ccccc4)CCC3)n[nH]2)cc1
InChIInChI=1S/C22H24N4O2S/c1-28-18-10-8-16(9-11-18)20-24-21(26-25-20)29-14-19(27)23-15-22(12-5-13-22)17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyRGPOOVFBXMQFJY-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.81
Rot. Bonds8

About 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide (PubChem CID 31506753) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
PubChem CID31506753
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCC3(c4ccccc4)CCC3)n[nH]2)cc1
InChIInChI=1S/C22H24N4O2S/c1-28-18-10-8-16(9-11-18)20-24-21(26-25-20)29-14-19(27)23-15-22(12-5-13-22)17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyRGPOOVFBXMQFJY-UHFFFAOYSA-N
XLogP3.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide with MolForge

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Related Compounds

N-[(1-phenylcyclopentyl)methyl]-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 86964804
N-(benzylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7906357
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7896559
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
N-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 7896619
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7901436
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7901361
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896589
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 55320403
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11918370
N-[2-(4-methoxyphenyl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818640

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide (CID 31506753) is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide is COc1ccc(-c2nc(SCC(=O)NCC3(c4ccccc4)CCC3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The InChIKey is RGPOOVFBXMQFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-28-18-10-8-16(9-11-18)20-24-21(26-25-20)29-14-19(27)23-15-22(12-5-13-22)17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide has a molecular weight of 408.53 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide is sourced from PubChem (CID 31506753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).