3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine

C35H19F4N7 — CID 139232030

IUPAC3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine
SMILESFc1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)n4)n3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C35H19F4N7/c36-24-12-4-20(5-13-24)30-32(22-8-16-26(38)17-9-22)43-45-34(41-30)28-2-1-3-29(40-28)35-42-31(21-6-14-25(37)15-7-21)33(44-46-35)23-10-18-27(39)19-11-23/h1-19H
InChIKeyWOGJLUKYOXCIBQ-UHFFFAOYSA-N
MW613.58 g/mol
LogP8.01
Rot. Bonds6

About 3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine

3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine (PubChem CID 139232030) has the molecular formula C35H19F4N7 and a molecular weight of 613.58 g/mol. Its IUPAC name is 3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine
PubChem CID139232030
Molecular FormulaC35H19F4N7
Molecular Weight613.58 g/mol
Exact Mass613.16
IUPAC Name3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine
SMILESFc1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)n4)n3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C35H19F4N7/c36-24-12-4-20(5-13-24)30-32(22-8-16-26(38)17-9-22)43-45-34(41-30)28-2-1-3-29(40-28)35-42-31(21-6-14-25(37)15-7-21)33(44-46-35)23-10-18-27(39)19-11-23/h1-19H
InChIKeyWOGJLUKYOXCIBQ-UHFFFAOYSA-N
XLogP8.01
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.58
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine
CID 70588
6-(2,6-Dimethylpyridin-4-Yl)-5-Phenyl-1,2,4-Triazin-3-Amine
CID 56844240
6-(2,6-Dimethyl-4-pyridinyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
CID 67364057
2,4-Bis(5,6-diphenyl-1,2,4-triazine-3-yl)pyridine
CID 118779
5,6-Diphenyl-3-pyridin-4-yl-1,2,4-triazine
CID 6409328
6-(2-Methyl-6-(trifluoromethyl)pyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
CID 56964225
5-(3,5-Difluorophenyl)-6-(2,6-dimethyl-4-pyridinyl)-1,2,4-triazin-3-amine
CID 67364090
5-(4-Fluorophenyl)-6-[2-methyl-6-(trifluoromethyl)pyridin-4-yl]-1,2,4-triazin-3-amine
CID 67364157
6-(2,6-Dimethyl-4-pyridinyl)-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
CID 67364791
6-[2,6-Bis(trifluoromethyl)pyridin-4-yl]-5-phenyl-1,2,4-triazin-3-amine
CID 71716516
3,5,6-Triphenyl-1,2,4-triazine
CID 6409950
5,6-Diphenyl-3-(4-phenylpiperazino)-1,2,4-triazine
CID 6409933

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine?
The IUPAC name of 3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine (CID 139232030) is 3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine.
What is the SMILES notation for 3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine?
The canonical SMILES for 3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine is Fc1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)n4)n3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine?
The InChIKey is WOGJLUKYOXCIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19F4N7/c36-24-12-4-20(5-13-24)30-32(22-8-16-26(38)17-9-22)43-45-34(41-30)28-2-1-3-29(40-28)35-42-31(21-6-14-25(37)15-7-21)33(44-46-35)23-10-18-27(39)19-11-23/h1-19H.
What are the key properties of 3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine?
3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine has a molecular weight of 613.58 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(4-fluorophenyl)-1,2,4-triazine is sourced from PubChem (CID 139232030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).