(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide

C14H15ClFN5OS — CID 9141772

IUPAC(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESC[C@@H](Sc1nnc(C2CC2)n1N)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H15ClFN5OS/c1-7(13(22)18-11-5-4-9(16)6-10(11)15)23-14-20-19-12(21(14)17)8-2-3-8/h4-8H,2-3,17H2,1H3,(H,18,22)/t7-/m1/s1
InChIKeyAEYPXGYWWKTGIV-SSDOTTSWSA-N
MW355.83 g/mol
LogP2.78
Rot. Bonds5

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

(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide (PubChem CID 9141772) has the molecular formula C14H15ClFN5OS and a molecular weight of 355.83 g/mol. Its IUPAC name is (2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
PubChem CID9141772
Molecular FormulaC14H15ClFN5OS
Molecular Weight355.83 g/mol
Exact Mass355.07
IUPAC Name(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESC[C@@H](Sc1nnc(C2CC2)n1N)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H15ClFN5OS/c1-7(13(22)18-11-5-4-9(16)6-10(11)15)23-14-20-19-12(21(14)17)8-2-3-8/h4-8H,2-3,17H2,1H3,(H,18,22)/t7-/m1/s1
InChIKeyAEYPXGYWWKTGIV-SSDOTTSWSA-N
XLogP2.78
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426822
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 9141483
(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 7955087
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 9141857
(2R)-N-(2-chloro-4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2460676
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 9141822
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 9141914
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 8723807
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7421035
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 9141866
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 46624738

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide (CID 9141772) is (2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide is C[C@@H](Sc1nnc(C2CC2)n1N)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of (2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The InChIKey is AEYPXGYWWKTGIV-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H15ClFN5OS/c1-7(13(22)18-11-5-4-9(16)6-10(11)15)23-14-20-19-12(21(14)17)8-2-3-8/h4-8H,2-3,17H2,1H3,(H,18,22)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide has a molecular weight of 355.83 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 9141772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).