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

C16H17ClF3N5O — CID 146676798

IUPAC6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nc(C(C)c3ccc(C(F)(F)F)cc3Cl)n[nH]2)N1
InChIInChI=1S/C16H17ClF3N5O/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/h3-5,7-8,12,21H,6H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyOLRKFHFBMDYQRU-UHFFFAOYSA-N
MW387.79 g/mol
LogP3.13
Rot. Bonds3

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

6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 146676798) has the molecular formula C16H17ClF3N5O and a molecular weight of 387.79 g/mol. Its IUPAC name is 6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID146676798
Molecular FormulaC16H17ClF3N5O
Molecular Weight387.79 g/mol
Exact Mass387.11
IUPAC Name6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nc(C(C)c3ccc(C(F)(F)F)cc3Cl)n[nH]2)N1
InChIInChI=1S/C16H17ClF3N5O/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/h3-5,7-8,12,21H,6H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyOLRKFHFBMDYQRU-UHFFFAOYSA-N
XLogP3.13
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-oxo-1,3-diazinane-4-carboxamide
CID 139268164
2-methyl-6-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1,3-diazinan-4-one
CID 138403691
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
CID 139268559
N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-2-methyl-6-oxo-1,3-diazinane-4-carboxamide
CID 139268562
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanamine
CID 129407606
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131398448
2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene
CID 10858323
2-methyl-6-[(7S)-7-methyl-7-[2-methyl-4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a]pyridin-3-yl]-1,3-diazinan-4-one
CID 146676805
2-methyl-6-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepin-3-yl]-1,3-diazinan-4-one
CID 146676790
N-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 154659574
2-[(3,4-dimethoxyphenyl)methyl]-6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]-1,3-diazinan-4-one
CID 138403702
3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one
CID 64720279

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one (CID 146676798) is 6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2nc(C(C)c3ccc(C(F)(F)F)cc3Cl)n[nH]2)N1.
What is the InChIKey of 6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is OLRKFHFBMDYQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O/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/h3-5,7-8,12,21H,6H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one?
6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 387.79 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 146676798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).