N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide

C16H15ClFN5O2 — CID 147410414

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
SMILESCc1ccnc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n12
InChIInChI=1S/C16H15ClFN5O2/c1-9-5-6-19-15-21-22(16(25)23(9)15)8-14(24)20-10(2)11-3-4-12(17)13(18)7-11/h3-7,10H,8H2,1-2H3,(H,20,24)/t10-/m0/s1
InChIKeyDQMKTHGILPMTIM-JTQLQIEISA-N
MW363.78 g/mol
LogP1.87
Rot. Bonds4

About N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide (PubChem CID 147410414) has the molecular formula C16H15ClFN5O2 and a molecular weight of 363.78 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
PubChem CID147410414
Molecular FormulaC16H15ClFN5O2
Molecular Weight363.78 g/mol
Exact Mass363.09
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
SMILESCc1ccnc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n12
InChIInChI=1S/C16H15ClFN5O2/c1-9-5-6-19-15-21-22(16(25)23(9)15)8-14(24)20-10(2)11-3-4-12(17)13(18)7-11/h3-7,10H,8H2,1-2H3,(H,20,24)/t10-/m0/s1
InChIKeyDQMKTHGILPMTIM-JTQLQIEISA-N
XLogP1.87
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 95589526
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 146781770
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 147250479
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 147451915
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 147451916
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 147477854
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 148397968
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 150352344
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-iodo-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 150561998
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 150995037
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 151043804
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 151394869

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide (CID 147410414) is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide is Cc1ccnc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n12.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
The InChIKey is DQMKTHGILPMTIM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15ClFN5O2/c1-9-5-6-19-15-21-22(16(25)23(9)15)8-14(24)20-10(2)11-3-4-12(17)13(18)7-11/h3-7,10H,8H2,1-2H3,(H,20,24)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide has a molecular weight of 363.78 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 147410414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).