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

C17H15ClF3N5O — CID 137029167

IUPAC4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnc([C@@H](C)c3ccc(C(F)(F)F)cc3Cl)n2C)cc(=O)[nH]1
InChIInChI=1S/C17H15ClF3N5O/c1-8(11-5-4-10(6-12(11)18)17(19,20)21)15-24-25-16(26(15)3)13-7-14(27)23-9(2)22-13/h4-8H,1-3H3,(H,22,23,27)/t8-/m0/s1
InChIKeyLLDSJMSQXZUSNU-QMMMGPOBSA-N
MW397.79 g/mol
LogP3.70
Rot. Bonds3

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

4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137029167) has the molecular formula C17H15ClF3N5O and a molecular weight of 397.79 g/mol. Its IUPAC name is 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-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]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137029167
Molecular FormulaC17H15ClF3N5O
Molecular Weight397.79 g/mol
Exact Mass397.09
IUPAC Name4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnc([C@@H](C)c3ccc(C(F)(F)F)cc3Cl)n2C)cc(=O)[nH]1
InChIInChI=1S/C17H15ClF3N5O/c1-8(11-5-4-10(6-12(11)18)17(19,20)21)15-24-25-16(26(15)3)13-7-14(27)23-9(2)22-13/h4-8H,1-3H3,(H,22,23,27)/t8-/m0/s1
InChIKeyLLDSJMSQXZUSNU-QMMMGPOBSA-N
XLogP3.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-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]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 137029167) is 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-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]-4-methyl-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]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2nnc([C@@H](C)c3ccc(C(F)(F)F)cc3Cl)n2C)cc(=O)[nH]1.
What is the InChIKey of 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is LLDSJMSQXZUSNU-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H15ClF3N5O/c1-8(11-5-4-10(6-12(11)18)17(19,20)21)15-24-25-16(26(15)3)13-7-14(27)23-9(2)22-13/h4-8H,1-3H3,(H,22,23,27)/t8-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 397.79 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137029167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).