2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

C18H18N4O2S — CID 2126252

IUPAC2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C18H18N4O2S/c1-21(14-6-4-3-5-7-14)17(23)12-25-18-20-19-13-22(18)15-8-10-16(24-2)11-9-15/h3-11,13H,12H2,1-2H3
InChIKeyXXUBNVVWARVLRK-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.03
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 2126252) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID2126252
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C18H18N4O2S/c1-21(14-6-4-3-5-7-14)17(23)12-25-18-20-19-13-22(18)15-8-10-16(24-2)11-9-15/h3-11,13H,12H2,1-2H3
InChIKeyXXUBNVVWARVLRK-UHFFFAOYSA-N
XLogP3.03
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 847552
4-(4-methoxyphenyl)-4H-1,2,4-triazole
CID 659620
2-[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfonyl-1-piperidin-1-ylethanone
CID 1263400
N-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 670664
N-(4-ethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 677402
N-(4-ethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 707638
1-[4-(4-methoxyphenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 1474447
2-[[4-(2-Methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2116064
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3228979
2-(1-methyltetrazol-5-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 853705
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 2126252) is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is COc1ccc(-n2cnnc2SCC(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is XXUBNVVWARVLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-21(14-6-4-3-5-7-14)17(23)12-25-18-20-19-13-22(18)15-8-10-16(24-2)11-9-15/h3-11,13H,12H2,1-2H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 354.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 2126252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).