N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C24H28N4O2S — CID 42974444

IUPACN-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)N(C)C3CCCCC3)n2-c2ccccc2)c1
InChIInChI=1S/C24H28N4O2S/c1-27(19-11-5-3-6-12-19)22(29)17-31-24-26-25-23(18-10-9-15-21(16-18)30-2)28(24)20-13-7-4-8-14-20/h4,7-10,13-16,19H,3,5-6,11-12,17H2,1-2H3
InChIKeyVVLXZXSZFVYGDK-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.83
Rot. Bonds7

About N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 42974444) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID42974444
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)N(C)C3CCCCC3)n2-c2ccccc2)c1
InChIInChI=1S/C24H28N4O2S/c1-27(19-11-5-3-6-12-19)22(29)17-31-24-26-25-23(18-10-9-15-21(16-18)30-2)28(24)20-13-7-4-8-14-20/h4,7-10,13-16,19H,3,5-6,11-12,17H2,1-2H3
InChIKeyVVLXZXSZFVYGDK-UHFFFAOYSA-N
XLogP4.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclohexylmethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782944
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1103616
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42973387
N-[(3-methoxyphenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30443684
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 41426866
ethyl 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 42730726
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2401925
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2687171
4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
CID 42741716
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 29253524
1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742699

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 42974444) is N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is COc1cccc(-c2nnc(SCC(=O)N(C)C3CCCCC3)n2-c2ccccc2)c1.
What is the InChIKey of N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is VVLXZXSZFVYGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-27(19-11-5-3-6-12-19)22(29)17-31-24-26-25-23(18-10-9-15-21(16-18)30-2)28(24)20-13-7-4-8-14-20/h4,7-10,13-16,19H,3,5-6,11-12,17H2,1-2H3.
What are the key properties of N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 436.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 42974444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).