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

C24H28N4OS — CID 3168799

IUPAC2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCc1cccc(-c2nnc(SCC(=O)NC3CCCCC3)n2Cc2ccccc2)c1
InChIInChI=1S/C24H28N4OS/c1-18-9-8-12-20(15-18)23-26-27-24(28(23)16-19-10-4-2-5-11-19)30-17-22(29)25-21-13-6-3-7-14-21/h2,4-5,8-12,15,21H,3,6-7,13-14,16-17H2,1H3,(H,25,29)
InChIKeyFIESMFBHXVWWFV-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.84
Rot. Bonds7

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

2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 3168799) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID3168799
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCc1cccc(-c2nnc(SCC(=O)NC3CCCCC3)n2Cc2ccccc2)c1
InChIInChI=1S/C24H28N4OS/c1-18-9-8-12-20(15-18)23-26-27-24(28(23)16-19-10-4-2-5-11-19)30-17-22(29)25-21-13-6-3-7-14-21/h2,4-5,8-12,15,21H,3,6-7,13-14,16-17H2,1H3,(H,25,29)
InChIKeyFIESMFBHXVWWFV-UHFFFAOYSA-N
XLogP4.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 3168784
N-cyclopropyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009084
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4788414
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881079
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
N-[4-(dimethylamino)phenyl]-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665133
N-Isopropyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644545

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 3168799) is 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is Cc1cccc(-c2nnc(SCC(=O)NC3CCCCC3)n2Cc2ccccc2)c1.
What is the InChIKey of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is FIESMFBHXVWWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-18-9-8-12-20(15-18)23-26-27-24(28(23)16-19-10-4-2-5-11-19)30-17-22(29)25-21-13-6-3-7-14-21/h2,4-5,8-12,15,21H,3,6-7,13-14,16-17H2,1H3,(H,25,29).
What are the key properties of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 420.58 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 3168799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).