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

C25H22N8O2S — CID 647667

IUPACN-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1
InChIInChI=1S/C25H22N8O2S/c1-35-21-15-9-8-14-20(21)26-23(34)17-36-25-29-27-22(33(25)19-12-6-3-7-13-19)16-32-30-24(28-31-32)18-10-4-2-5-11-18/h2-15H,16-17H2,1H3,(H,26,34)
InChIKeyFRWMCYGVUAUXDP-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.71
Rot. Bonds9

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

N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 647667) has the molecular formula C25H22N8O2S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID647667
Molecular FormulaC25H22N8O2S
Molecular Weight498.57 g/mol
Exact Mass498.16
IUPAC NameN-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1
InChIInChI=1S/C25H22N8O2S/c1-35-21-15-9-8-14-20(21)26-23(34)17-36-25-29-27-22(33(25)19-12-6-3-7-13-19)16-32-30-24(28-31-32)18-10-4-2-5-11-18/h2-15H,16-17H2,1H3,(H,26,34)
InChIKeyFRWMCYGVUAUXDP-UHFFFAOYSA-N
XLogP3.71
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(4-Methoxyphenyl)-5-({[4-(4-Methoxyphenyl)-5-Methyl-4h-1,2,4-Triazol-3-Yl]sulfanyl}methyl)-1,2,4-Oxadiazole
CID 16013184
1-(2-Methoxyphenyl)-4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
CID 137646281
Asn02563583
CID 3167869
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
2-(2-Methoxyphenyl)-8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,8-diazaspiro[4.5]decane
CID 137637817
7-(2-Methoxyphenyl)-2-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,7-diazaspiro[3.4]octane
CID 137641643
2-(2-Methoxyphenyl)-7-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,7-diazaspiro[4.4]nonane
CID 137651866
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
2-[5-Benzyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645970
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 647667) is N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FRWMCYGVUAUXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O2S/c1-35-21-15-9-8-14-20(21)26-23(34)17-36-25-29-27-22(33(25)19-12-6-3-7-13-19)16-32-30-24(28-31-32)18-10-4-2-5-11-18/h2-15H,16-17H2,1H3,(H,26,34).
What are the key properties of N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 498.57 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[4-phenyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 647667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).