6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one

C16H17ClF3N5O — CID 146676781

IUPAC6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cn([C@H](C)c3ccc(C(F)(F)F)cc3Cl)nn2)N1
InChIInChI=1S/C16H17ClF3N5O/c1-8(11-4-3-10(5-12(11)17)16(18,19)20)25-7-14(23-24-25)13-6-15(26)22-9(2)21-13/h3-5,7-9,13,21H,6H2,1-2H3,(H,22,26)/t8-,9?,13?/m1/s1
InChIKeyUKIMUNYYKLDVSG-BGQFSCJGSA-N
MW387.79 g/mol
LogP3.06
Rot. Bonds3

About 6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one

6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 146676781) has the molecular formula C16H17ClF3N5O and a molecular weight of 387.79 g/mol. Its IUPAC name is 6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID146676781
Molecular FormulaC16H17ClF3N5O
Molecular Weight387.79 g/mol
Exact Mass387.11
IUPAC Name6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cn([C@H](C)c3ccc(C(F)(F)F)cc3Cl)nn2)N1
InChIInChI=1S/C16H17ClF3N5O/c1-8(11-4-3-10(5-12(11)17)16(18,19)20)25-7-14(23-24-25)13-6-15(26)22-9(2)21-13/h3-5,7-9,13,21H,6H2,1-2H3,(H,22,26)/t8-,9?,13?/m1/s1
InChIKeyUKIMUNYYKLDVSG-BGQFSCJGSA-N
XLogP3.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one (CID 146676781) is 6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2cn([C@H](C)c3ccc(C(F)(F)F)cc3Cl)nn2)N1.
What is the InChIKey of 6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is UKIMUNYYKLDVSG-BGQFSCJGSA-N. The full InChI is InChI=1S/C16H17ClF3N5O/c1-8(11-4-3-10(5-12(11)17)16(18,19)20)25-7-14(23-24-25)13-6-15(26)22-9(2)21-13/h3-5,7-9,13,21H,6H2,1-2H3,(H,22,26)/t8-,9?,13?/m1/s1.
What are the key properties of 6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 387.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 146676781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).