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

C20H22N4O2S — CID 2235161

IUPAC3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCCn1c(SCCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-24-19(15-9-11-17(26-2)12-10-15)22-23-20(24)27-14-13-18(25)21-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChIKeyOWCHRCMHQCCLLR-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.09
Rot. Bonds8

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

3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 2235161) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID2235161
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCCn1c(SCCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-24-19(15-9-11-17(26-2)12-10-15)22-23-20(24)27-14-13-18(25)21-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChIKeyOWCHRCMHQCCLLR-UHFFFAOYSA-N
XLogP4.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 2235161) is 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is CCn1c(SCCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is OWCHRCMHQCCLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-24-19(15-9-11-17(26-2)12-10-15)22-23-20(24)27-14-13-18(25)21-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,25).
What are the key properties of 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 382.49 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 2235161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).