N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H28N4O2S — CID 1163880

IUPACN-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)c1
InChIInChI=1S/C24H28N4O2S/c1-18-9-8-14-21(15-18)30-16-22-26-27-24(28(22)20-12-6-3-7-13-20)31-17-23(29)25-19-10-4-2-5-11-19/h3,6-9,12-15,19H,2,4-5,10-11,16-17H2,1H3,(H,25,29)
InChIKeyGJDVHXCWPDVPKK-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.70
Rot. Bonds8

About N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1163880) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1163880
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)c1
InChIInChI=1S/C24H28N4O2S/c1-18-9-8-14-21(15-18)30-16-22-26-27-24(28(22)20-12-6-3-7-13-20)31-17-23(29)25-19-10-4-2-5-11-19/h3,6-9,12-15,19H,2,4-5,10-11,16-17H2,1H3,(H,25,29)
InChIKeyGJDVHXCWPDVPKK-UHFFFAOYSA-N
XLogP4.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165235
N-cyclopentyl-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071757
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40989390
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1103616
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
N-cyclopentyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2521364
N-cycloheptyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733214
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
3-ethylsulfanyl-5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 865821
N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395793
N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1073638

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1163880) is N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)c1.
What is the InChIKey of N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GJDVHXCWPDVPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-18-9-8-14-21(15-18)30-16-22-26-27-24(28(22)20-12-6-3-7-13-20)31-17-23(29)25-19-10-4-2-5-11-19/h3,6-9,12-15,19H,2,4-5,10-11,16-17H2,1H3,(H,25,29).
What are the key properties of N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.58 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1163880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).