1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole

C38H48N6 — CID 118529658

IUPAC1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole
SMILESCCCCC(CC)Cn1nc(-c2ccccc2)nc1-c1cccc(-c2nc(-c3ccccc3)nn2CC(CC)CCCC)c1
InChIInChI=1S/C38H48N6/c1-5-9-18-29(7-3)27-43-37(39-35(41-43)31-20-13-11-14-21-31)33-24-17-25-34(26-33)38-40-36(32-22-15-12-16-23-32)42-44(38)28-30(8-4)19-10-6-2/h11-17,20-26,29-30H,5-10,18-19,27-28H2,1-4H3
InChIKeyPYUOYMWOUIAVPS-UHFFFAOYSA-N
MW588.84 g/mol
LogP9.97
Rot. Bonds16

About 1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole

1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole (PubChem CID 118529658) has the molecular formula C38H48N6 and a molecular weight of 588.84 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole
PubChem CID118529658
Molecular FormulaC38H48N6
Molecular Weight588.84 g/mol
Exact Mass588.39
IUPAC Name1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole
SMILESCCCCC(CC)Cn1nc(-c2ccccc2)nc1-c1cccc(-c2nc(-c3ccccc3)nn2CC(CC)CCCC)c1
InChIInChI=1S/C38H48N6/c1-5-9-18-29(7-3)27-43-37(39-35(41-43)31-20-13-11-14-21-31)33-24-17-25-34(26-33)38-40-36(32-22-15-12-16-23-32)42-44(38)28-30(8-4)19-10-6-2/h11-17,20-26,29-30H,5-10,18-19,27-28H2,1-4H3
InChIKeyPYUOYMWOUIAVPS-UHFFFAOYSA-N
XLogP9.97
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole?
The IUPAC name of 1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole (CID 118529658) is 1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole?
The canonical SMILES for 1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole is CCCCC(CC)Cn1nc(-c2ccccc2)nc1-c1cccc(-c2nc(-c3ccccc3)nn2CC(CC)CCCC)c1.
What is the InChIKey of 1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole?
The InChIKey is PYUOYMWOUIAVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6/c1-5-9-18-29(7-3)27-43-37(39-35(41-43)31-20-13-11-14-21-31)33-24-17-25-34(26-33)38-40-36(32-22-15-12-16-23-32)42-44(38)28-30(8-4)19-10-6-2/h11-17,20-26,29-30H,5-10,18-19,27-28H2,1-4H3.
What are the key properties of 1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole?
1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole has a molecular weight of 588.84 g/mol, XLogP of 9.97, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-5-[3-[2-(2-ethylhexyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 118529658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).