(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone

C21H22N4O3S — CID 40646916

IUPAC(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
SMILESCOc1ccccc1-n1cnnc1S[C@@H](C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-27-18-10-6-5-9-17(18)25-15-22-23-21(25)29-19(16-7-3-2-4-8-16)20(26)24-11-13-28-14-12-24/h2-10,15,19H,11-14H2,1H3/t19-/m1/s1
InChIKeyOJYBOXRFXHPIQL-LJQANCHMSA-N
MW410.50 g/mol
LogP2.97
Rot. Bonds6

About (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone

(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone (PubChem CID 40646916) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
PubChem CID40646916
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
SMILESCOc1ccccc1-n1cnnc1S[C@@H](C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-27-18-10-6-5-9-17(18)25-15-22-23-21(25)29-19(16-7-3-2-4-8-16)20(26)24-11-13-28-14-12-24/h2-10,15,19H,11-14H2,1H3/t19-/m1/s1
InChIKeyOJYBOXRFXHPIQL-LJQANCHMSA-N
XLogP2.97
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone with MolForge

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Related Compounds

(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40646917
1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 5197176
(2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2080351
(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40657342
3-methyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)sulfanylquinazolin-4-one
CID 18199015
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 16563869
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 17444785
4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 55443620
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9455725
(2S)-N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2111881
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7871672
(2S)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41061712

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The IUPAC name of (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone (CID 40646916) is (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone.
What is the SMILES notation for (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The canonical SMILES for (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone is COc1ccccc1-n1cnnc1S[C@@H](C(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The InChIKey is OJYBOXRFXHPIQL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-27-18-10-6-5-9-17(18)25-15-22-23-21(25)29-19(16-7-3-2-4-8-16)20(26)24-11-13-28-14-12-24/h2-10,15,19H,11-14H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone has a molecular weight of 410.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone is sourced from PubChem (CID 40646916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).