[3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate

C23H26F2N4O3 — CID 67750981

IUPAC[3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1
InChIInChI=1S/C23H26F2N4O3/c1-3-5-8-19-27-21(23(24,25)13-4-2)28-29(19)15-16-9-11-17(12-10-16)18-7-6-14-26-20(18)32-22(30)31/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3,(H,30,31)
InChIKeyWWNBBMCCYHQAFO-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.68
Rot. Bonds10

About [3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate

[3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 67750981) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is [3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
PubChem CID67750981
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name[3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1
InChIInChI=1S/C23H26F2N4O3/c1-3-5-8-19-27-21(23(24,25)13-4-2)28-29(19)15-16-9-11-17(12-10-16)18-7-6-14-26-20(18)32-22(30)31/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3,(H,30,31)
InChIKeyWWNBBMCCYHQAFO-UHFFFAOYSA-N
XLogP5.68
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate (CID 67750981) is [3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate is CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1.
What is the InChIKey of [3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is WWNBBMCCYHQAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-3-5-8-19-27-21(23(24,25)13-4-2)28-29(19)15-16-9-11-17(12-10-16)18-7-6-14-26-20(18)32-22(30)31/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3,(H,30,31).
What are the key properties of [3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
[3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 444.48 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67750981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).