(2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H14BrF3N4OS — CID 2602128

IUPAC(2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C18H14BrF3N4OS/c1-10(15(23)27)28-17-25-24-16(13-7-2-3-8-14(13)19)26(17)12-6-4-5-11(9-12)18(20,21)22/h2-10H,1H3,(H2,23,27)/t10-/m0/s1
InChIKeyMEUVNKRQGITHKS-JTQLQIEISA-N
MW471.30 g/mol
LogP4.68
Rot. Bonds5

About (2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2602128) has the molecular formula C18H14BrF3N4OS and a molecular weight of 471.30 g/mol. Its IUPAC name is (2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2602128
Molecular FormulaC18H14BrF3N4OS
Molecular Weight471.30 g/mol
Exact Mass470.00
IUPAC Name(2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C18H14BrF3N4OS/c1-10(15(23)27)28-17-25-24-16(13-7-2-3-8-14(13)19)26(17)12-6-4-5-11(9-12)18(20,21)22/h2-10H,1H3,(H2,23,27)/t10-/m0/s1
InChIKeyMEUVNKRQGITHKS-JTQLQIEISA-N
XLogP4.68
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2609574
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7691861
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3319444
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
CID 42977105
(2R)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578222
2-[[5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55523755
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3548905
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623022
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2079096
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 41260184
(2R)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2488106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2602128) is (2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of (2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MEUVNKRQGITHKS-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14BrF3N4OS/c1-10(15(23)27)28-17-25-24-16(13-7-2-3-8-14(13)19)26(17)12-6-4-5-11(9-12)18(20,21)22/h2-10H,1H3,(H2,23,27)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 471.30 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2602128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).