2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone

C21H22N4O2S — CID 134040128

IUPAC2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCOC(c3ccccc3)C2)cc1
InChIInChI=1S/C21H22N4O2S/c1-16-7-9-18(10-8-16)25-15-22-23-21(25)28-14-20(26)24-11-12-27-19(13-24)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3
InChIKeyKIVJWRNFAQPVQU-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.27
Rot. Bonds5

About 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone (PubChem CID 134040128) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone
PubChem CID134040128
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCOC(c3ccccc3)C2)cc1
InChIInChI=1S/C21H22N4O2S/c1-16-7-9-18(10-8-16)25-15-22-23-21(25)28-14-20(26)24-11-12-27-19(13-24)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3
InChIKeyKIVJWRNFAQPVQU-UHFFFAOYSA-N
XLogP3.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone with MolForge

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Related Compounds

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone
CID 39581526
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2-phenylmorpholin-4-yl)ethanone
CID 134003190
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
(3S)-N-cyclohexyl-1-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 95348909
[1-(4-methylphenyl)triazol-4-yl]-(2-phenylmorpholin-4-yl)methanone
CID 86985839
1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8787459
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]ethanone
CID 25395374
1-(2-phenylmorpholin-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 134040069
2-(4-chlorophenoxy)-1-[4-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 55888170
2-(cyclopentylamino)-1-(2-phenylmorpholin-4-yl)ethanone
CID 60963934
3-amino-1-(2-phenylmorpholin-4-yl)propan-1-one;hydrochloride
CID 119278810
2-(5-methyl-1,2-oxazol-3-yl)-1-(2-phenylmorpholin-4-yl)ethanone
CID 110629831

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone (CID 134040128) is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone is Cc1ccc(-n2cnnc2SCC(=O)N2CCOC(c3ccccc3)C2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone?
The InChIKey is KIVJWRNFAQPVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-16-7-9-18(10-8-16)25-15-22-23-21(25)28-14-20(26)24-11-12-27-19(13-24)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone?
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone has a molecular weight of 394.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenylmorpholin-4-yl)ethanone is sourced from PubChem (CID 134040128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).