3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

C18H24FN5O2S — CID 8963883

IUPAC3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccc(NC(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)cc1F
InChIInChI=1S/C18H24FN5O2S/c1-11(2)9-24-16(7-6-15(20)25)22-23-18(24)27-10-17(26)21-13-5-4-12(3)14(19)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,20,25)(H,21,26)
InChIKeyKWFRZPGEFFBCBG-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.53
Rot. Bonds9

About 3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 8963883) has the molecular formula C18H24FN5O2S and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID8963883
Molecular FormulaC18H24FN5O2S
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccc(NC(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)cc1F
InChIInChI=1S/C18H24FN5O2S/c1-11(2)9-24-16(7-6-15(20)25)22-23-18(24)27-10-17(26)21-13-5-4-12(3)14(19)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,20,25)(H,21,26)
InChIKeyKWFRZPGEFFBCBG-UHFFFAOYSA-N
XLogP2.53
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385662
3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516677
3-[4-(2-methylpropyl)-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8963665
3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963720
3-[5-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385687
N-[2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 8964139
3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8645091
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7681620
3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55385710
3-[4-(2-methylpropyl)-5-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 33480777
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8964159
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963340

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 8963883) is 3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is Cc1ccc(NC(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)cc1F.
What is the InChIKey of 3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is KWFRZPGEFFBCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2S/c1-11(2)9-24-16(7-6-15(20)25)22-23-18(24)27-10-17(26)21-13-5-4-12(3)14(19)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,20,25)(H,21,26).
What are the key properties of 3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 393.49 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 8963883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).