2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

C23H28FN5O2S — CID 16542768

IUPAC2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(COc2ccccc2F)n1N
InChIInChI=1S/C23H28FN5O2S/c1-14(2)16-8-7-9-17(15(3)4)22(16)26-21(30)13-32-23-28-27-20(29(23)25)12-31-19-11-6-5-10-18(19)24/h5-11,14-15H,12-13,25H2,1-4H3,(H,26,30)
InChIKeyGHNJIWPGCCPRAL-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.69
Rot. Bonds9

About 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 16542768) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID16542768
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC Name2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(COc2ccccc2F)n1N
InChIInChI=1S/C23H28FN5O2S/c1-14(2)16-8-7-9-17(15(3)4)22(16)26-21(30)13-32-23-28-27-20(29(23)25)12-31-19-11-6-5-10-18(19)24/h5-11,14-15H,12-13,25H2,1-4H3,(H,26,30)
InChIKeyGHNJIWPGCCPRAL-UHFFFAOYSA-N
XLogP4.69
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16542783
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16542868
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16542792
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 16542750
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 55385511
ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16542790
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 16959087
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7459633
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27546136
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 16542794
(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 41081315
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 40881523

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 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) is 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc(COc2ccccc2F)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is GHNJIWPGCCPRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-14(2)16-8-7-9-17(15(3)4)22(16)26-21(30)13-32-23-28-27-20(29(23)25)12-31-19-11-6-5-10-18(19)24/h5-11,14-15H,12-13,25H2,1-4H3,(H,26,30).
What are the key properties of 2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 4.69, 9 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-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 16542768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).