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

C23H34N4O2S — CID 3960173

IUPAC2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1C
InChIInChI=1S/C23H34N4O2S/c1-4-27-21(11-7-9-18-12-14-19(29-3)15-13-18)25-26-23(27)30-16-22(28)24-20-10-6-5-8-17(20)2/h12-15,17,20H,4-11,16H2,1-3H3,(H,24,28)
InChIKeyUDHHSMSOSSJGPT-UHFFFAOYSA-N
MW430.62 g/mol
LogP4.27
Rot. Bonds10

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

2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide (PubChem CID 3960173) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
PubChem CID3960173
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1C
InChIInChI=1S/C23H34N4O2S/c1-4-27-21(11-7-9-18-12-14-19(29-3)15-13-18)25-26-23(27)30-16-22(28)24-20-10-6-5-8-17(20)2/h12-15,17,20H,4-11,16H2,1-3H3,(H,24,28)
InChIKeyUDHHSMSOSSJGPT-UHFFFAOYSA-N
XLogP4.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide (CID 3960173) is 2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide is CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1C.
What is the InChIKey of 2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The InChIKey is UDHHSMSOSSJGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-4-27-21(11-7-9-18-12-14-19(29-3)15-13-18)25-26-23(27)30-16-22(28)24-20-10-6-5-8-17(20)2/h12-15,17,20H,4-11,16H2,1-3H3,(H,24,28).
What are the key properties of 2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide?
2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide has a molecular weight of 430.62 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 3960173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).