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

C20H21F2N5O2S — CID 24501353

IUPAC2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
SMILESCc1cc(C)cc(OCc2nnc(SC(C)C(=O)Nc3ccc(F)c(F)c3)n2N)c1
InChIInChI=1S/C20H21F2N5O2S/c1-11-6-12(2)8-15(7-11)29-10-18-25-26-20(27(18)23)30-13(3)19(28)24-14-4-5-16(21)17(22)9-14/h4-9,13H,10,23H2,1-3H3,(H,24,28)
InChIKeyPYJABZPOMVOIHD-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.59
Rot. Bonds7

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

2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide (PubChem CID 24501353) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
PubChem CID24501353
Molecular FormulaC20H21F2N5O2S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC Name2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
SMILESCc1cc(C)cc(OCc2nnc(SC(C)C(=O)Nc3ccc(F)c(F)c3)n2N)c1
InChIInChI=1S/C20H21F2N5O2S/c1-11-6-12(2)8-15(7-11)29-10-18-25-26-20(27(18)23)30-13(3)19(28)24-14-4-5-16(21)17(22)9-14/h4-9,13H,10,23H2,1-3H3,(H,24,28)
InChIKeyPYJABZPOMVOIHD-UHFFFAOYSA-N
XLogP3.59
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 24501358
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 24501337
(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-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 43058510
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 24501530
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 24500209
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 40881523
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 46822352
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 43015712
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 55442782
(2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743580
(2S)-N-(4-acetylphenyl)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189625

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide (CID 24501353) is 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide is Cc1cc(C)cc(OCc2nnc(SC(C)C(=O)Nc3ccc(F)c(F)c3)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The InChIKey is PYJABZPOMVOIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c1-11-6-12(2)8-15(7-11)29-10-18-25-26-20(27(18)23)30-13(3)19(28)24-14-4-5-16(21)17(22)9-14/h4-9,13H,10,23H2,1-3H3,(H,24,28).
What are the key properties of 2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide has a molecular weight of 433.48 g/mol, XLogP of 3.59, 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-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 24501353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).