(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide

C21H24FN5OS — CID 41468990

IUPAC(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
SMILESCCN(CC)c1ccc(-c2nnc(S[C@@H](C(N)=O)c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C21H24FN5OS/c1-4-27(5-2)17-12-8-15(9-13-17)20-24-25-21(26(20)3)29-18(19(23)28)14-6-10-16(22)11-7-14/h6-13,18H,4-5H2,1-3H3,(H2,23,28)/t18-/m1/s1
InChIKeyKNSRTHFYXHMNTR-GOSISDBHSA-N
MW413.52 g/mol
LogP3.79
Rot. Bonds8

About (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide

(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide (PubChem CID 41468990) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
PubChem CID41468990
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
SMILESCCN(CC)c1ccc(-c2nnc(S[C@@H](C(N)=O)c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C21H24FN5OS/c1-4-27(5-2)17-12-8-15(9-13-17)20-24-25-21(26(20)3)29-18(19(23)28)14-6-10-16(22)11-7-14/h6-13,18H,4-5H2,1-3H3,(H2,23,28)/t18-/m1/s1
InChIKeyKNSRTHFYXHMNTR-GOSISDBHSA-N
XLogP3.79
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 94811345
N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
CID 4798109
N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46619156
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363
1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55753339
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 30309426
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 75853925
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46690728
(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675607
(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 40898081
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41438042
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 102557707

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide (CID 41468990) is (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide is CCN(CC)c1ccc(-c2nnc(S[C@@H](C(N)=O)c3ccc(F)cc3)n2C)cc1.
What is the InChIKey of (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is KNSRTHFYXHMNTR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-4-27(5-2)17-12-8-15(9-13-17)20-24-25-21(26(20)3)29-18(19(23)28)14-6-10-16(22)11-7-14/h6-13,18H,4-5H2,1-3H3,(H2,23,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide?
(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 413.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 41468990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).