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

C21H29N5O2S — CID 17019142

IUPAC2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C21H29N5O2S/c1-3-26-18(13-19(27)22-17-11-9-15(2)10-12-17)24-25-21(26)29-14-20(28)23-16-7-5-4-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyXHYGYBCZROGMDT-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.33
Rot. Bonds8

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

2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 17019142) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID17019142
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C21H29N5O2S/c1-3-26-18(13-19(27)22-17-11-9-15(2)10-12-17)24-25-21(26)29-14-20(28)23-16-7-5-4-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyXHYGYBCZROGMDT-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17019668
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 17302824
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 17304167
2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126371608
N-cycloheptyl-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165235
2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 17302954
2-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 2204729
N-cyclopentyl-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071757
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 7688752
N-cyclopentyl-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154902
2-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126339745
N-cyclohexyl-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381671

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide (CID 17019142) is 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide is CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is XHYGYBCZROGMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-26-18(13-19(27)22-17-11-9-15(2)10-12-17)24-25-21(26)29-14-20(28)23-16-7-5-4-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide?
2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 17019142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).