N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C22H22ClF2N5O2S — CID 27777974

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1
InChIInChI=1S/C22H22ClF2N5O2S/c1-28(13-17-18(23)6-3-7-19(17)25)20(31)14-33-22-27-26-21(29-8-10-32-11-9-29)30(22)16-5-2-4-15(24)12-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyQGRWAUQAXCDPKZ-UHFFFAOYSA-N
MW493.97 g/mol
LogP3.79
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 27777974) has the molecular formula C22H22ClF2N5O2S and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID27777974
Molecular FormulaC22H22ClF2N5O2S
Molecular Weight493.97 g/mol
Exact Mass493.12
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1
InChIInChI=1S/C22H22ClF2N5O2S/c1-28(13-17-18(23)6-3-7-19(17)25)20(31)14-33-22-27-26-21(29-8-10-32-11-9-29)30(22)16-5-2-4-15(24)12-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyQGRWAUQAXCDPKZ-UHFFFAOYSA-N
XLogP3.79
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41083963
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51210135
1-[3-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
CID 37253055
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46827134
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24572191
5-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 60613550
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone
CID 17471944
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46669932
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40972786
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 33234150
ethyl 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 27777855

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 27777974) is N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is QGRWAUQAXCDPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2S/c1-28(13-17-18(23)6-3-7-19(17)25)20(31)14-33-22-27-26-21(29-8-10-32-11-9-29)30(22)16-5-2-4-15(24)12-16/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 493.97 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 27777974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).