2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C19H12F2N6O2 — CID 169281434

IUPAC2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1nc2ccc(Cc3c(F)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3F)cc2[nH]1
InChIInChI=1S/C19H12F2N6O2/c1-9-23-15-3-2-10(5-16(15)24-9)4-12-13(20)6-11(7-14(12)21)27-19(29)25-18(28)17(8-22)26-27/h2-3,5-7H,4H2,1H3,(H,23,24)(H,25,28,29)
InChIKeyIVGLPOLNRQXFSI-UHFFFAOYSA-N
MW394.34 g/mol
LogP1.85
Rot. Bonds3

About 2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 169281434) has the molecular formula C19H12F2N6O2 and a molecular weight of 394.34 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID169281434
Molecular FormulaC19H12F2N6O2
Molecular Weight394.34 g/mol
Exact Mass394.10
IUPAC Name2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1nc2ccc(Cc3c(F)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3F)cc2[nH]1
InChIInChI=1S/C19H12F2N6O2/c1-9-23-15-3-2-10(5-16(15)24-9)4-12-13(20)6-11(7-14(12)21)27-19(29)25-18(28)17(8-22)26-27/h2-3,5-7H,4H2,1H3,(H,23,24)(H,25,28,29)
InChIKeyIVGLPOLNRQXFSI-UHFFFAOYSA-N
XLogP1.85
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 169281434) is 2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1nc2ccc(Cc3c(F)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3F)cc2[nH]1.
What is the InChIKey of 2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is IVGLPOLNRQXFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N6O2/c1-9-23-15-3-2-10(5-16(15)24-9)4-12-13(20)6-11(7-14(12)21)27-19(29)25-18(28)17(8-22)26-27/h2-3,5-7H,4H2,1H3,(H,23,24)(H,25,28,29).
What are the key properties of 2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 394.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(2-methyl-3H-benzimidazol-5-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 169281434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).