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

C20H21N5O2S — CID 1071783

IUPAC2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H21N5O2S/c1-15-2-4-17(5-3-15)25-19(16-6-8-21-9-7-16)22-23-20(25)28-14-18(26)24-10-12-27-13-11-24/h2-9H,10-14H2,1H3
InChIKeyIJRHCDAOUWLXQG-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.59
Rot. Bonds5

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

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1071783) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1071783
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H21N5O2S/c1-15-2-4-17(5-3-15)25-19(16-6-8-21-9-7-16)22-23-20(25)28-14-18(26)24-10-12-27-13-11-24/h2-9H,10-14H2,1H3
InChIKeyIJRHCDAOUWLXQG-UHFFFAOYSA-N
XLogP2.59
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 1071783) is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is IJRHCDAOUWLXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-15-2-4-17(5-3-15)25-19(16-6-8-21-9-7-16)22-23-20(25)28-14-18(26)24-10-12-27-13-11-24/h2-9H,10-14H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 395.49 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1071783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).