(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide

C14H14Cl2N4O2S — CID 9347127

IUPAC(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
SMILESC[C@@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O2S/c1-7(12(21)17-11-5-2-8(15)6-10(11)16)23-14-19-18-13(22)20(14)9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,17,21)(H,18,22)/t7-/m1/s1
InChIKeyWPHNEMZNUMMHOS-SSDOTTSWSA-N
MW373.27 g/mol
LogP3.33
Rot. Bonds5

About (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide

(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide (PubChem CID 9347127) has the molecular formula C14H14Cl2N4O2S and a molecular weight of 373.27 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
PubChem CID9347127
Molecular FormulaC14H14Cl2N4O2S
Molecular Weight373.27 g/mol
Exact Mass372.02
IUPAC Name(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
SMILESC[C@@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O2S/c1-7(12(21)17-11-5-2-8(15)6-10(11)16)23-14-19-18-13(22)20(14)9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,17,21)(H,18,22)/t7-/m1/s1
InChIKeyWPHNEMZNUMMHOS-SSDOTTSWSA-N
XLogP3.33
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8889944
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 17416630
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 8889928
N-(2-amino-5-chlorophenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62897528
N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 40749440
(2R)-N-(2,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9025807
N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84997717
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 8723807
2-(4-chlorophenyl)sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 2865382
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8889934
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 18273679
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 40749089

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide?
The IUPAC name of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide (CID 9347127) is (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide is C[C@@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide?
The InChIKey is WPHNEMZNUMMHOS-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H14Cl2N4O2S/c1-7(12(21)17-11-5-2-8(15)6-10(11)16)23-14-19-18-13(22)20(14)9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,17,21)(H,18,22)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide?
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide has a molecular weight of 373.27 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 9347127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).