2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide

C24H22N4OS — CID 1206532

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22N4OS/c1-27-22(17-19-11-5-2-6-12-19)25-26-24(27)30-18-23(29)28(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3
InChIKeyWHANBTDKYMKXRN-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.86
Rot. Bonds7

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide (PubChem CID 1206532) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
PubChem CID1206532
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22N4OS/c1-27-22(17-19-11-5-2-6-12-19)25-26-24(27)30-18-23(29)28(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3
InChIKeyWHANBTDKYMKXRN-UHFFFAOYSA-N
XLogP4.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 7681946
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 42328405
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 17137312
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7714548
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 8894336
4-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7363166
2-[[5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300836
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 18285275
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 24522828
N-(3-acetylphenyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714618
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide (CID 1206532) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide is Cn1c(Cc2ccccc2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide?
The InChIKey is WHANBTDKYMKXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-27-22(17-19-11-5-2-6-12-19)25-26-24(27)30-18-23(29)28(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17-18H2,1H3.
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide has a molecular weight of 414.53 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 1206532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).