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

C22H26N4O2S — CID 7124239

IUPAC2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1OC
InChIInChI=1S/C22H26N4O2S/c1-4-25(5-2)21(27)16-29-22-24-23-20(15-17-11-7-6-8-12-17)26(22)18-13-9-10-14-19(18)28-3/h6-14H,4-5,15-16H2,1-3H3
InChIKeyUQPCUMLZIGUFNU-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.83
Rot. Bonds9

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

2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 7124239) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID7124239
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1OC
InChIInChI=1S/C22H26N4O2S/c1-4-25(5-2)21(27)16-29-22-24-23-20(15-17-11-7-6-8-12-17)26(22)18-13-9-10-14-19(18)28-3/h6-14H,4-5,15-16H2,1-3H3
InChIKeyUQPCUMLZIGUFNU-UHFFFAOYSA-N
XLogP3.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 42411867
[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285364
2-[[5-[(2-methoxyphenoxy)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176924
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3528890
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4029344
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
CID 3956398
1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1200148
N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2610809
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3977623
3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole
CID 91299856

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 7124239) is 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1OC.
What is the InChIKey of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is UQPCUMLZIGUFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-25(5-2)21(27)16-29-22-24-23-20(15-17-11-7-6-8-12-17)26(22)18-13-9-10-14-19(18)28-3/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 410.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 7124239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).