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

C22H23N5O2S — CID 6498707

IUPAC2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)NCc2cc3ccccc3n2C)cc1
InChIInChI=1S/C22H23N5O2S/c1-15-24-25-22(27(15)17-8-10-19(29-3)11-9-17)30-14-21(28)23-13-18-12-16-6-4-5-7-20(16)26(18)2/h4-12H,13-14H2,1-3H3,(H,23,28)
InChIKeyUYLCBBHBVUYHHN-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.48
Rot. Bonds7

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

2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide (PubChem CID 6498707) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide
PubChem CID6498707
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)NCc2cc3ccccc3n2C)cc1
InChIInChI=1S/C22H23N5O2S/c1-15-24-25-22(27(15)17-8-10-19(29-3)11-9-17)30-14-21(28)23-13-18-12-16-6-4-5-7-20(16)26(18)2/h4-12H,13-14H2,1-3H3,(H,23,28)
InChIKeyUYLCBBHBVUYHHN-UHFFFAOYSA-N
XLogP3.48
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2671205
N-[(3-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38652106
N-(2-methoxyethyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40656156
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 55688609
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55340402
N-[2-(2-methoxyphenyl)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338621
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40585253
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1131998
2-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 46636930
N-[(3-methoxyphenyl)methyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18083219
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
CID 42989494

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide (CID 6498707) is 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide is COc1ccc(-n2c(C)nnc2SCC(=O)NCc2cc3ccccc3n2C)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide?
The InChIKey is UYLCBBHBVUYHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-24-25-22(27(15)17-8-10-19(29-3)11-9-17)30-14-21(28)23-13-18-12-16-6-4-5-7-20(16)26(18)2/h4-12H,13-14H2,1-3H3,(H,23,28).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide?
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylindol-2-yl)methyl]acetamide is sourced from PubChem (CID 6498707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).