N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

C21H29N5O2S — CID 126073381

IUPACN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C21H29N5O2S/c1-3-26-18(13-22-20(28)17-12-8-7-9-15(17)2)24-25-21(26)29-14-19(27)23-16-10-5-4-6-11-16/h7-9,12,16H,3-6,10-11,13-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyIRLGBRWGRRVHND-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.08
Rot. Bonds8

About N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 126073381) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
PubChem CID126073381
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C21H29N5O2S/c1-3-26-18(13-22-20(28)17-12-8-7-9-15(17)2)24-25-21(26)29-14-19(27)23-16-10-5-4-6-11-16/h7-9,12,16H,3-6,10-11,13-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyIRLGBRWGRRVHND-UHFFFAOYSA-N
XLogP3.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-ethyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126058010
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 17302824
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 86945369
2-chloro-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3956130
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068251
N-cyclohexyl-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058553
N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126371340
N-cycloheptyl-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635967
N-[[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126063094
N-cyclohexyl-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381671
N-cycloheptyl-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165235
N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 17019601

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 126073381) is N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The InChIKey is IRLGBRWGRRVHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-26-18(13-22-20(28)17-12-8-7-9-15(17)2)24-25-21(26)29-14-19(27)23-16-10-5-4-6-11-16/h7-9,12,16H,3-6,10-11,13-14H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 415.56 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 126073381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).