6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one

C17H21F2N5O — CID 146676773

IUPAC6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCCc1ccc(C(C)n2cc(C3CC(=O)NC(C)N3)nn2)c(F)c1F
InChIInChI=1S/C17H21F2N5O/c1-4-11-5-6-12(17(19)16(11)18)9(2)24-8-14(22-23-24)13-7-15(25)21-10(3)20-13/h5-6,8-10,13,20H,4,7H2,1-3H3,(H,21,25)
InChIKeyHENZHIDXBZBLHE-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.22
Rot. Bonds4

About 6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one

6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 146676773) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is 6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID146676773
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC Name6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCCc1ccc(C(C)n2cc(C3CC(=O)NC(C)N3)nn2)c(F)c1F
InChIInChI=1S/C17H21F2N5O/c1-4-11-5-6-12(17(19)16(11)18)9(2)24-8-14(22-23-24)13-7-15(25)21-10(3)20-13/h5-6,8-10,13,20H,4,7H2,1-3H3,(H,21,25)
InChIKeyHENZHIDXBZBLHE-UHFFFAOYSA-N
XLogP2.22
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one (CID 146676773) is 6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one is CCc1ccc(C(C)n2cc(C3CC(=O)NC(C)N3)nn2)c(F)c1F.
What is the InChIKey of 6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is HENZHIDXBZBLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O/c1-4-11-5-6-12(17(19)16(11)18)9(2)24-8-14(22-23-24)13-7-15(25)21-10(3)20-13/h5-6,8-10,13,20H,4,7H2,1-3H3,(H,21,25).
What are the key properties of 6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one?
6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 349.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-(4-ethyl-2,3-difluorophenyl)ethyl]triazol-4-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 146676773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).