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

C16H19ClFN5O2S — CID 9383728

IUPAC(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide
SMILESCCn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H19ClFN5O2S/c1-3-23-14(7-6-13(19)24)21-22-16(23)26-9(2)15(25)20-10-4-5-12(18)11(17)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,19,24)(H,20,25)/t9-/m0/s1
InChIKeyWKSQHYHSQBLHCG-VIFPVBQESA-N
MW399.88 g/mol
LogP2.63
Rot. Bonds8

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

(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide (PubChem CID 9383728) has the molecular formula C16H19ClFN5O2S and a molecular weight of 399.88 g/mol. Its IUPAC name is (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide
PubChem CID9383728
Molecular FormulaC16H19ClFN5O2S
Molecular Weight399.88 g/mol
Exact Mass399.09
IUPAC Name(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide
SMILESCCn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H19ClFN5O2S/c1-3-23-14(7-6-13(19)24)21-22-16(23)26-9(2)15(25)20-10-4-5-12(18)11(17)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,19,24)(H,20,25)/t9-/m0/s1
InChIKeyWKSQHYHSQBLHCG-VIFPVBQESA-N
XLogP2.63
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9383743
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739908
3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385662
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383221
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 9308809
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8964159
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46620010
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 46626061
N-(3-chloro-4-fluorophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46567878
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 18286462
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 9383759
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 9383228

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide (CID 9383728) is (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide is CCn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide?
The InChIKey is WKSQHYHSQBLHCG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19ClFN5O2S/c1-3-23-14(7-6-13(19)24)21-22-16(23)26-9(2)15(25)20-10-4-5-12(18)11(17)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,19,24)(H,20,25)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide?
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide has a molecular weight of 399.88 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 9383728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).