2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide

C23H27N5O3S — CID 90867174

IUPAC2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NN=Cc3ccc(CO)o3)n2C2CCCCC2)cc1
InChIInChI=1S/C23H27N5O3S/c1-16-7-9-17(10-8-16)22-26-27-23(28(22)18-5-3-2-4-6-18)32-15-21(30)25-24-13-19-11-12-20(14-29)31-19/h7-13,18,29H,2-6,14-15H2,1H3,(H,25,30)
InChIKeyLWSANCZCMIGFKB-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.09
Rot. Bonds8

About 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 90867174) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide
PubChem CID90867174
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NN=Cc3ccc(CO)o3)n2C2CCCCC2)cc1
InChIInChI=1S/C23H27N5O3S/c1-16-7-9-17(10-8-16)22-26-27-23(28(22)18-5-3-2-4-6-18)32-15-21(30)25-24-13-19-11-12-20(14-29)31-19/h7-13,18,29H,2-6,14-15H2,1H3,(H,25,30)
InChIKeyLWSANCZCMIGFKB-UHFFFAOYSA-N
XLogP4.09
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3347750
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135630589
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 4299736
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 3628381
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630410
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6862558
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 3791139
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 4203582
N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6891864
2-[[4-cyclohexyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 69411124
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
CID 3842141
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6130348

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide (CID 90867174) is 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide is Cc1ccc(-c2nnc(SCC(=O)NN=Cc3ccc(CO)o3)n2C2CCCCC2)cc1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is LWSANCZCMIGFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-7-9-17(10-8-16)22-26-27-23(28(22)18-5-3-2-4-6-18)32-15-21(30)25-24-13-19-11-12-20(14-29)31-19/h7-13,18,29H,2-6,14-15H2,1H3,(H,25,30).
What are the key properties of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide?
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 453.57 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[5-(hydroxymethyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 90867174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).