(2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide

C19H17ClF3N5O3S — CID 30604436

IUPAC(2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H17ClF3N5O3S/c1-10(17(30)25-13-5-4-11(20)9-12(13)19(21,22)23)32-18-27-26-16(14-3-2-8-31-14)28(18)7-6-15(24)29/h2-5,8-10H,6-7H2,1H3,(H2,24,29)(H,25,30)/t10-/m0/s1
InChIKeyPWSNOKCPGGLIFM-JTQLQIEISA-N
MW487.89 g/mol
LogP4.20
Rot. Bonds8

About (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide

(2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 30604436) has the molecular formula C19H17ClF3N5O3S and a molecular weight of 487.89 g/mol. Its IUPAC name is (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
PubChem CID30604436
Molecular FormulaC19H17ClF3N5O3S
Molecular Weight487.89 g/mol
Exact Mass487.07
IUPAC Name(2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H17ClF3N5O3S/c1-10(17(30)25-13-5-4-11(20)9-12(13)19(21,22)23)32-18-27-26-16(14-3-2-8-31-14)28(18)7-6-15(24)29/h2-5,8-10H,6-7H2,1H3,(H2,24,29)(H,25,30)/t10-/m0/s1
InChIKeyPWSNOKCPGGLIFM-JTQLQIEISA-N
XLogP4.20
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 46530223
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16516482
N-(2,5-dichlorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55481184
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234496
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 55421914
2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 55530579
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 7638077
N-(4-chlorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4821286
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624543
N-(2,5-difluorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46670580
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide (CID 30604436) is (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide is C[C@H](Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PWSNOKCPGGLIFM-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17ClF3N5O3S/c1-10(17(30)25-13-5-4-11(20)9-12(13)19(21,22)23)32-18-27-26-16(14-3-2-8-31-14)28(18)7-6-15(24)29/h2-5,8-10H,6-7H2,1H3,(H2,24,29)(H,25,30)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 487.89 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 30604436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).