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

C18H24N4OS — CID 803815

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C18H24N4OS/c1-22-16(12-14-8-4-2-5-9-14)20-21-18(22)24-13-17(23)19-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,19,23)
InChIKeyIJDCUXXGYVMBNW-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.95
Rot. Bonds6

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

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide (PubChem CID 803815) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
PubChem CID803815
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C18H24N4OS/c1-22-16(12-14-8-4-2-5-9-14)20-21-18(22)24-13-17(23)19-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,19,23)
InChIKeyIJDCUXXGYVMBNW-UHFFFAOYSA-N
XLogP2.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide (CID 803815) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide is Cn1c(Cc2ccccc2)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The InChIKey is IJDCUXXGYVMBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-22-16(12-14-8-4-2-5-9-14)20-21-18(22)24-13-17(23)19-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,19,23).
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide has a molecular weight of 344.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 803815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).