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

C22H22N8O2S — CID 653469

IUPACN-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H22N8O2S/c1-3-29-19(13-30-27-21(25-28-30)17-7-5-4-6-8-17)24-26-22(29)33-14-20(32)23-18-11-9-16(10-12-18)15(2)31/h4-12H,3,13-14H2,1-2H3,(H,23,32)
InChIKeyRJIASHCKUJGXHD-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.93
Rot. Bonds9

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

N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 653469) has the molecular formula C22H22N8O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID653469
Molecular FormulaC22H22N8O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC NameN-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H22N8O2S/c1-3-29-19(13-30-27-21(25-28-30)17-7-5-4-6-8-17)24-26-22(29)33-14-20(32)23-18-11-9-16(10-12-18)15(2)31/h4-12H,3,13-14H2,1-2H3,(H,23,32)
InChIKeyRJIASHCKUJGXHD-UHFFFAOYSA-N
XLogP2.93
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
N-(4-Dimethylamino-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646965
N-(2,3-Dimethyl-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 649024
2-[4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 652620
N-{4-[3-Butyl-5-(4-chloro-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-2-(1H-tetrazol-5-yl)-benzamide
CID 10053499
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
2-[4-Phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-m-tolyl-acetamide
CID 653074
N-{4-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 653908

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 653469) is N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RJIASHCKUJGXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2S/c1-3-29-19(13-30-27-21(25-28-30)17-7-5-4-6-8-17)24-26-22(29)33-14-20(32)23-18-11-9-16(10-12-18)15(2)31/h4-12H,3,13-14H2,1-2H3,(H,23,32).
What are the key properties of N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.54 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 653469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).