6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione

C21H17F2N5O3 — CID 177195931

IUPAC6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-n2nc(C(F)F)c(=O)[nH]c2=O)cc(C)c1Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H17F2N5O3/c1-10-7-12(28-21(31)24-20(30)17(27-28)18(22)23)8-11(2)15(10)9-16-13-5-3-4-6-14(13)19(29)26-25-16/h3-8,18H,9H2,1-2H3,(H,26,29)(H,24,30,31)
InChIKeySPTZMINHQQSACS-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.30
Rot. Bonds4

About 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione

6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 177195931) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID177195931
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-n2nc(C(F)F)c(=O)[nH]c2=O)cc(C)c1Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H17F2N5O3/c1-10-7-12(28-21(31)24-20(30)17(27-28)18(22)23)8-11(2)15(10)9-16-13-5-3-4-6-14(13)19(29)26-25-16/h3-8,18H,9H2,1-2H3,(H,26,29)(H,24,30,31)
InChIKeySPTZMINHQQSACS-UHFFFAOYSA-N
XLogP2.30
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

4-[(4-amino-2,6-dimethylphenyl)methyl]-2H-phthalazin-1-one
CID 177195970
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-(2-methylpropyl)-2H-phthalazin-1-one
CID 10035755
2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
CID 177195957
2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 166847576
4-(hydroxymethyl)-2H-phthalazin-1-one
CID 12649892
2-(4-oxo-3H-phthalazin-1-yl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 139017463
4-[[3-(2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 91219912
4-[(3-propan-2-yloxyphenyl)methyl]-2H-phthalazin-1-one
CID 82371112
4-[(2-methylanilino)methyl]-2H-phthalazin-1-one
CID 20850439
4-[(2-methylphenoxy)methyl]-2H-phthalazin-1-one
CID 11821543
N-[2-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]acetamide
CID 122191897

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione (CID 177195931) is 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione is Cc1cc(-n2nc(C(F)F)c(=O)[nH]c2=O)cc(C)c1Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is SPTZMINHQQSACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c1-10-7-12(28-21(31)24-20(30)17(27-28)18(22)23)8-11(2)15(10)9-16-13-5-3-4-6-14(13)19(29)26-25-16/h3-8,18H,9H2,1-2H3,(H,26,29)(H,24,30,31).
What are the key properties of 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 425.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-[3,5-dimethyl-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 177195931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).