(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide

C21H24FN5OS — CID 7989566

IUPAC(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C21H24FN5OS/c1-4-13(2)17-7-5-6-8-18(17)24-20(28)14(3)29-21-26-25-19(27(21)23)15-9-11-16(22)12-10-15/h5-14H,4,23H2,1-3H3,(H,24,28)/t13-,14+/m0/s1
InChIKeySRXKVRUPZOVQRE-UONOGXRCSA-N
MW413.52 g/mol
LogP4.43
Rot. Bonds7

About (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide

(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide (PubChem CID 7989566) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
PubChem CID7989566
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C21H24FN5OS/c1-4-13(2)17-7-5-6-8-18(17)24-20(28)14(3)29-21-26-25-19(27(21)23)15-9-11-16(22)12-10-15/h5-14H,4,23H2,1-3H3,(H,24,28)/t13-,14+/m0/s1
InChIKeySRXKVRUPZOVQRE-UONOGXRCSA-N
XLogP4.43
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 7863407
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 78655237
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895179
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7989474
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 46621001
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 7284399
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7801161
(2S)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7989517
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 7977762
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9407787
N-(2-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784561
N-(2-butan-2-ylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17403213

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide (CID 7989566) is (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide is CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)n1N.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The InChIKey is SRXKVRUPZOVQRE-UONOGXRCSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-4-13(2)17-7-5-6-8-18(17)24-20(28)14(3)29-21-26-25-19(27(21)23)15-9-11-16(22)12-10-15/h5-14H,4,23H2,1-3H3,(H,24,28)/t13-,14+/m0/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide has a molecular weight of 413.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide is sourced from PubChem (CID 7989566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).