2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C21H23N5O2S — CID 648378

IUPAC2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C21H23N5O2S/c1-28-18-9-7-17(8-10-18)26-20(16-6-5-11-22-14-16)23-24-21(26)29-15-19(27)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13,15H2,1H3
InChIKeyFTLOZWYTLXASRA-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.44
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 648378) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID648378
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C21H23N5O2S/c1-28-18-9-7-17(8-10-18)26-20(16-6-5-11-22-14-16)23-24-21(26)29-15-19(27)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13,15H2,1H3
InChIKeyFTLOZWYTLXASRA-UHFFFAOYSA-N
XLogP3.44
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 648378) is 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is COc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is FTLOZWYTLXASRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-28-18-9-7-17(8-10-18)26-20(16-6-5-11-22-14-16)23-24-21(26)29-15-19(27)25-12-3-2-4-13-25/h5-11,14H,2-4,12-13,15H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 409.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 648378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).