(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C15H18BrFN4O2S — CID 8574286

IUPAC(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2F)n[nH]c1=O
InChIInChI=1S/C15H18BrFN4O2S/c1-3-4-7-21-14(23)19-20-15(21)24-9(2)13(22)18-12-6-5-10(16)8-11(12)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,22)(H,19,23)/t9-/m0/s1
InChIKeyMNTCKYVNCDUGFE-VIFPVBQESA-N
MW417.30 g/mol
LogP3.39
Rot. Bonds7

About (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8574286) has the molecular formula C15H18BrFN4O2S and a molecular weight of 417.30 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8574286
Molecular FormulaC15H18BrFN4O2S
Molecular Weight417.30 g/mol
Exact Mass416.03
IUPAC Name(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2F)n[nH]c1=O
InChIInChI=1S/C15H18BrFN4O2S/c1-3-4-7-21-14(23)19-20-15(21)24-9(2)13(22)18-12-6-5-10(16)8-11(12)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,22)(H,19,23)/t9-/m0/s1
InChIKeyMNTCKYVNCDUGFE-VIFPVBQESA-N
XLogP3.39
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8574286) is (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2F)n[nH]c1=O.
What is the InChIKey of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is MNTCKYVNCDUGFE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18BrFN4O2S/c1-3-4-7-21-14(23)19-20-15(21)24-9(2)13(22)18-12-6-5-10(16)8-11(12)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,22)(H,19,23)/t9-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 417.30 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-2-fluorophenyl)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8574286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).