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

C39H31N7O4 — CID 139232034

IUPAC3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine
SMILESCOc1cccc(-c2nnc(-c3cccc(-c4nnc(-c5cccc(OC)c5)c(-c5cccc(OC)c5)n4)n3)nc2-c2cccc(OC)c2)c1
InChIInChI=1S/C39H31N7O4/c1-47-28-14-5-10-24(20-28)34-36(26-12-7-16-30(22-26)49-3)43-45-38(41-34)32-18-9-19-33(40-32)39-42-35(25-11-6-15-29(21-25)48-2)37(44-46-39)27-13-8-17-31(23-27)50-4/h5-23H,1-4H3
InChIKeyMUCNRPTUZYTYNI-UHFFFAOYSA-N
MW661.72 g/mol
LogP7.49
Rot. Bonds10

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

3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine (PubChem CID 139232034) has the molecular formula C39H31N7O4 and a molecular weight of 661.72 g/mol. Its IUPAC name is 3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine
PubChem CID139232034
Molecular FormulaC39H31N7O4
Molecular Weight661.72 g/mol
Exact Mass661.24
IUPAC Name3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine
SMILESCOc1cccc(-c2nnc(-c3cccc(-c4nnc(-c5cccc(OC)c5)c(-c5cccc(OC)c5)n4)n3)nc2-c2cccc(OC)c2)c1
InChIInChI=1S/C39H31N7O4/c1-47-28-14-5-10-24(20-28)34-36(26-12-7-16-30(22-26)49-3)43-45-38(41-34)32-18-9-19-33(40-32)39-42-35(25-11-6-15-29(21-25)48-2)37(44-46-39)27-13-8-17-31(23-27)50-4/h5-23H,1-4H3
InChIKeyMUCNRPTUZYTYNI-UHFFFAOYSA-N
XLogP7.49
TPSA127.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.72
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine?
The IUPAC name of 3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine (CID 139232034) is 3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine.
What is the SMILES notation for 3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine?
The canonical SMILES for 3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine is COc1cccc(-c2nnc(-c3cccc(-c4nnc(-c5cccc(OC)c5)c(-c5cccc(OC)c5)n4)n3)nc2-c2cccc(OC)c2)c1.
What is the InChIKey of 3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine?
The InChIKey is MUCNRPTUZYTYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N7O4/c1-47-28-14-5-10-24(20-28)34-36(26-12-7-16-30(22-26)49-3)43-45-38(41-34)32-18-9-19-33(40-32)39-42-35(25-11-6-15-29(21-25)48-2)37(44-46-39)27-13-8-17-31(23-27)50-4/h5-23H,1-4H3.
What are the key properties of 3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine?
3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine has a molecular weight of 661.72 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-5,6-bis(3-methoxyphenyl)-1,2,4-triazine is sourced from PubChem (CID 139232034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).