4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one

C16H13ClF3N5O — CID 137029191

IUPAC4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2n[nH]c([C@@H](C)c3ccc(C(F)(F)F)cc3Cl)n2)cc(=O)[nH]1
InChIInChI=1S/C16H13ClF3N5O/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-23-15(25-24-14)12-6-13(26)22-8(2)21-12/h3-7H,1-2H3,(H,21,22,26)(H,23,24,25)/t7-/m0/s1
InChIKeyMQZWABUQAFSUOS-ZETCQYMHSA-N
MW383.76 g/mol
LogP3.69
Rot. Bonds3

About 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137029191) has the molecular formula C16H13ClF3N5O and a molecular weight of 383.76 g/mol. Its IUPAC name is 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137029191
Molecular FormulaC16H13ClF3N5O
Molecular Weight383.76 g/mol
Exact Mass383.08
IUPAC Name4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2n[nH]c([C@@H](C)c3ccc(C(F)(F)F)cc3Cl)n2)cc(=O)[nH]1
InChIInChI=1S/C16H13ClF3N5O/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-23-15(25-24-14)12-6-13(26)22-8(2)21-12/h3-7H,1-2H3,(H,21,22,26)(H,23,24,25)/t7-/m0/s1
InChIKeyMQZWABUQAFSUOS-ZETCQYMHSA-N
XLogP3.69
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 137029191) is 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2n[nH]c([C@@H](C)c3ccc(C(F)(F)F)cc3Cl)n2)cc(=O)[nH]1.
What is the InChIKey of 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is MQZWABUQAFSUOS-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H13ClF3N5O/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-23-15(25-24-14)12-6-13(26)22-8(2)21-12/h3-7H,1-2H3,(H,21,22,26)(H,23,24,25)/t7-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 383.76 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137029191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).