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

C24H22N4O3S — CID 2216470

IUPAC2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc([C@@H](O)c3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C24H22N4O3S/c1-31-20-14-8-11-18(15-20)25-21(29)16-32-24-27-26-23(22(30)17-9-4-2-5-10-17)28(24)19-12-6-3-7-13-19/h2-15,22,30H,16H2,1H3,(H,25,29)/t22-/m0/s1
InChIKeyWSHORYYQENATON-QFIPXVFZSA-N
MW446.53 g/mol
LogP4.09
Rot. Bonds8

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

2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 2216470) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID2216470
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc([C@@H](O)c3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C24H22N4O3S/c1-31-20-14-8-11-18(15-20)25-21(29)16-32-24-27-26-23(22(30)17-9-4-2-5-10-17)28(24)19-12-6-3-7-13-19/h2-15,22,30H,16H2,1H3,(H,25,29)/t22-/m0/s1
InChIKeyWSHORYYQENATON-QFIPXVFZSA-N
XLogP4.09
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870493
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921
N-(4-bromophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870577
N-(3,4-dichlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884066
N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870555
2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4675792
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
N-(2,4-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869332
N-(2,5-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869492
3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 31490570
3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 17137114
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 2216470) is 2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nnc([C@@H](O)c3ccccc3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is WSHORYYQENATON-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-31-20-14-8-11-18(15-20)25-21(29)16-32-24-27-26-23(22(30)17-9-4-2-5-10-17)28(24)19-12-6-3-7-13-19/h2-15,22,30H,16H2,1H3,(H,25,29)/t22-/m0/s1.
What are the key properties of 2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 2216470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).