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

C17H19ClF3N5O — CID 146676799

IUPAC6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc(C(C)c3ccc(C(F)(F)F)cc3Cl)n2C)N1
InChIInChI=1S/C17H19ClF3N5O/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/h4-6,8-9,13,22H,7H2,1-3H3,(H,23,27)
InChIKeyMUQQCJWFIAYDCB-UHFFFAOYSA-N
MW401.82 g/mol
LogP3.14
Rot. Bonds3

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

6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 146676799) has the molecular formula C17H19ClF3N5O and a molecular weight of 401.82 g/mol. Its IUPAC name is 6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID146676799
Molecular FormulaC17H19ClF3N5O
Molecular Weight401.82 g/mol
Exact Mass401.12
IUPAC Name6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc(C(C)c3ccc(C(F)(F)F)cc3Cl)n2C)N1
InChIInChI=1S/C17H19ClF3N5O/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/h4-6,8-9,13,22H,7H2,1-3H3,(H,23,27)
InChIKeyMUQQCJWFIAYDCB-UHFFFAOYSA-N
XLogP3.14
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

DPP-4 ligand 3
CID 23647136
(R)-3-amino-4-(2,4-dichlorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431204
US10358435, Example 80
CID 146676806
(R)-3-amino-4-(2-chlorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431199
(R)-3-amino-4-(3-chlorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431200
(R)-3-amino-4-(4-chlorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431201
(R)-3-amino-4-(2,5-dichlorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431205
(R)-3-amino-4-(2-chloro-4,5-difluorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431206
US10358435, Example 60
CID 146676795
US10358435, Example 61
CID 146676796
US10358435, Example 63
CID 146676797
US10358435, Example 65
CID 146676798

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one (CID 146676799) is 6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2nnc(C(C)c3ccc(C(F)(F)F)cc3Cl)n2C)N1.
What is the InChIKey of 6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is MUQQCJWFIAYDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O/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/h4-6,8-9,13,22H,7H2,1-3H3,(H,23,27).
What are the key properties of 6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 401.82 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 146676799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).