3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide

C15H16BrFN4OS — CID 18166827

IUPAC3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2ccc(F)cc2Br)n1C1CC1
InChIInChI=1S/C15H16BrFN4OS/c16-12-7-10(17)2-1-9(12)8-23-15-20-19-14(6-5-13(18)22)21(15)11-3-4-11/h1-2,7,11H,3-6,8H2,(H2,18,22)
InChIKeyPARBYUXVTAGYDT-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.22
Rot. Bonds7

About 3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide

3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 18166827) has the molecular formula C15H16BrFN4OS and a molecular weight of 399.29 g/mol. Its IUPAC name is 3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
PubChem CID18166827
Molecular FormulaC15H16BrFN4OS
Molecular Weight399.29 g/mol
Exact Mass398.02
IUPAC Name3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2ccc(F)cc2Br)n1C1CC1
InChIInChI=1S/C15H16BrFN4OS/c16-12-7-10(17)2-1-9(12)8-23-15-20-19-14(6-5-13(18)22)21(15)11-3-4-11/h1-2,7,11H,3-6,8H2,(H2,18,22)
InChIKeyPARBYUXVTAGYDT-UHFFFAOYSA-N
XLogP3.22
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazole
CID 24593644
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CID 18166824
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 18146989
2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392217
3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 38462153
3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 31044751
[4-cyclopropyl-5-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 102876969
3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 42936194
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 112808405
3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 18290455
3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 42941057
[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide (CID 18166827) is 3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCc2ccc(F)cc2Br)n1C1CC1.
What is the InChIKey of 3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is PARBYUXVTAGYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN4OS/c16-12-7-10(17)2-1-9(12)8-23-15-20-19-14(6-5-13(18)22)21(15)11-3-4-11/h1-2,7,11H,3-6,8H2,(H2,18,22).
What are the key properties of 3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 399.29 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 18166827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).