N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H28FN5O2S — CID 8906303

IUPACN-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1
InChIInChI=1S/C20H28FN5O2S/c1-20(2,3)22-17(27)14-29-19-24-23-18(15-4-6-16(21)7-5-15)26(19)9-8-25-10-12-28-13-11-25/h4-7H,8-14H2,1-3H3,(H,22,27)
InChIKeyLBAHCEYYIYASQV-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.42
Rot. Bonds7

About N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8906303) has the molecular formula C20H28FN5O2S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8906303
Molecular FormulaC20H28FN5O2S
Molecular Weight421.54 g/mol
Exact Mass421.19
IUPAC NameN-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1
InChIInChI=1S/C20H28FN5O2S/c1-20(2,3)22-17(27)14-29-19-24-23-18(15-4-6-16(21)7-5-15)26(19)9-8-25-10-12-28-13-11-25/h4-7H,8-14H2,1-3H3,(H,22,27)
InChIKeyLBAHCEYYIYASQV-UHFFFAOYSA-N
XLogP2.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78811891
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55393423
N-[2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 55393375
4-[2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]ethyl]morpholine
CID 8906278
2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51209945
2-[[5-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16659011
N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826292
4-[2-[3-(4-fluorophenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]ethyl]morpholine
CID 60601853
3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55856467
N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16659327
N-tert-butyl-2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3181197
N-tert-butyl-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2585981

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8906303) is N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1.
What is the InChIKey of N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LBAHCEYYIYASQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O2S/c1-20(2,3)22-17(27)14-29-19-24-23-18(15-4-6-16(21)7-5-15)26(19)9-8-25-10-12-28-13-11-25/h4-7H,8-14H2,1-3H3,(H,22,27).
What are the key properties of N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 421.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8906303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).