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

C20H28N4O2S — CID 651653

IUPACN-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C20H28N4O2S/c1-3-24-18(13-15-9-11-17(26-2)12-10-15)22-23-20(24)27-14-19(25)21-16-7-5-4-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3,(H,21,25)
InChIKeyRWSLPMHGXBNZJT-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.44
Rot. Bonds8

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

N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 651653) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID651653
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C20H28N4O2S/c1-3-24-18(13-15-9-11-17(26-2)12-10-15)22-23-20(24)27-14-19(25)21-16-7-5-4-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3,(H,21,25)
InChIKeyRWSLPMHGXBNZJT-UHFFFAOYSA-N
XLogP3.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 651653) is N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RWSLPMHGXBNZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-3-24-18(13-15-9-11-17(26-2)12-10-15)22-23-20(24)27-14-19(25)21-16-7-5-4-6-8-16/h9-12,16H,3-8,13-14H2,1-2H3,(H,21,25).
What are the key properties of N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 388.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 651653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).