2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide

C20H22FN5O2S — CID 24501530

IUPAC2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESCc1cccc(C)c1OCc1nnc(SC(C)C(=O)Nc2cccc(F)c2)n1N
InChIInChI=1S/C20H22FN5O2S/c1-12-6-4-7-13(2)18(12)28-11-17-24-25-20(26(17)22)29-14(3)19(27)23-16-9-5-8-15(21)10-16/h4-10,14H,11,22H2,1-3H3,(H,23,27)
InChIKeyLYORYZVPLQBHJM-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.45
Rot. Bonds7

About 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide (PubChem CID 24501530) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
PubChem CID24501530
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESCc1cccc(C)c1OCc1nnc(SC(C)C(=O)Nc2cccc(F)c2)n1N
InChIInChI=1S/C20H22FN5O2S/c1-12-6-4-7-13(2)18(12)28-11-17-24-25-20(26(17)22)29-14(3)19(27)23-16-9-5-8-15(21)10-16/h4-10,14H,11,22H2,1-3H3,(H,23,27)
InChIKeyLYORYZVPLQBHJM-UHFFFAOYSA-N
XLogP3.45
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501526
(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8996184
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
CID 24501566
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 24501533
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 24501353
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51237121
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 24501567
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 78628379
(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 41081315
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46619376
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008741
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383221

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
The IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide (CID 24501530) is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide is Cc1cccc(C)c1OCc1nnc(SC(C)C(=O)Nc2cccc(F)c2)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
The InChIKey is LYORYZVPLQBHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-12-6-4-7-13(2)18(12)28-11-17-24-25-20(26(17)22)29-14(3)19(27)23-16-9-5-8-15(21)10-16/h4-10,14H,11,22H2,1-3H3,(H,23,27).
What are the key properties of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide?
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide has a molecular weight of 415.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 24501530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).