N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide

C24H28N4OS2 — CID 4753001

IUPACN-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
SMILESCc1ccc(SCc2nn(CC(=O)NC3CCCCC3)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C24H28N4OS2/c1-18-12-14-21(15-13-18)31-17-22-26-27(16-23(29)25-19-8-4-2-5-9-19)24(30)28(22)20-10-6-3-7-11-20/h3,6-7,10-15,19H,2,4-5,8-9,16-17H2,1H3,(H,25,29)
InChIKeyMMIHPCXSHWQNJF-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.45
Rot. Bonds7

About N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide

N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide (PubChem CID 4753001) has the molecular formula C24H28N4OS2 and a molecular weight of 452.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
PubChem CID4753001
Molecular FormulaC24H28N4OS2
Molecular Weight452.65 g/mol
Exact Mass452.17
IUPAC NameN-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
SMILESCc1ccc(SCc2nn(CC(=O)NC3CCCCC3)c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C24H28N4OS2/c1-18-12-14-21(15-13-18)31-17-22-26-27(16-23(29)25-19-8-4-2-5-9-19)24(30)28(22)20-10-6-3-7-11-20/h3,6-7,10-15,19H,2,4-5,8-9,16-17H2,1H3,(H,25,29)
InChIKeyMMIHPCXSHWQNJF-UHFFFAOYSA-N
XLogP5.45
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-(4-methylphenyl)sulfanylacetamide
CID 846420
2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 4752264
N-cycloheptyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977665
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490
N-cyclooctyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51179223
2-[4-chloro-3,5-bis(4-methylphenyl)pyrazol-1-yl]-N-cyclohexylacetamide
CID 19588234
N-cyclohexyl-2-(4-hydroxy-5-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 135516933
N-cyclopropyl-4-[3-(1,3-dihydroisoindol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-4-yl]butanamide
CID 166329068
N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163880
N-cyclohexyl-2-[5,6-dimethyl-7-(4-methylphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetamide
CID 20932087
N-cycloheptyl-2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 20953606
N-cyclooctyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053338

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide (CID 4753001) is N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide is Cc1ccc(SCc2nn(CC(=O)NC3CCCCC3)c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
The InChIKey is MMIHPCXSHWQNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS2/c1-18-12-14-21(15-13-18)31-17-22-26-27(16-23(29)25-19-8-4-2-5-9-19)24(30)28(22)20-10-6-3-7-11-20/h3,6-7,10-15,19H,2,4-5,8-9,16-17H2,1H3,(H,25,29).
What are the key properties of N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide?
N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide has a molecular weight of 452.65 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 4753001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).