(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide

C18H17BrFN5O2S — CID 40881523

IUPAC(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
SMILESC[C@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrFN5O2S/c1-11(17(26)22-13-8-6-12(19)7-9-13)28-18-24-23-16(25(18)21)10-27-15-5-3-2-4-14(15)20/h2-9,11H,10,21H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyILQHVDZNAHVGQX-NSHDSACASA-N
MW466.34 g/mol
LogP3.59
Rot. Bonds7

About (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide

(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide (PubChem CID 40881523) has the molecular formula C18H17BrFN5O2S and a molecular weight of 466.34 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
PubChem CID40881523
Molecular FormulaC18H17BrFN5O2S
Molecular Weight466.34 g/mol
Exact Mass465.03
IUPAC Name(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
SMILESC[C@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrFN5O2S/c1-11(17(26)22-13-8-6-12(19)7-9-13)28-18-24-23-16(25(18)21)10-27-15-5-3-2-4-14(15)20/h2-9,11H,10,21H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyILQHVDZNAHVGQX-NSHDSACASA-N
XLogP3.59
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 16542794
(2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743580
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide
CID 100840720
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 124839063
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 24501353
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46825266
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 24501530
(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
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 23913575
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16542768
(2S)-2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 40766107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide (CID 40881523) is (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide is C[C@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide?
The InChIKey is ILQHVDZNAHVGQX-NSHDSACASA-N. The full InChI is InChI=1S/C18H17BrFN5O2S/c1-11(17(26)22-13-8-6-12(19)7-9-13)28-18-24-23-16(25(18)21)10-27-15-5-3-2-4-14(15)20/h2-9,11H,10,21H2,1H3,(H,22,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide?
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide has a molecular weight of 466.34 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 (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide is sourced from PubChem (CID 40881523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).