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

C26H26N4O3 — CID 67750970

IUPAC[4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(Cc2ccccc2)nn1Cc1ccc(-c2ccncc2OC(=O)O)cc1
InChIInChI=1S/C26H26N4O3/c1-2-3-9-25-28-24(16-19-7-5-4-6-8-19)29-30(25)18-20-10-12-21(13-11-20)22-14-15-27-17-23(22)33-26(31)32/h4-8,10-15,17H,2-3,9,16,18H2,1H3,(H,31,32)
InChIKeyYTKSLJKJBHDBGB-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.38
Rot. Bonds9

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

[4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate (PubChem CID 67750970) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is [4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
PubChem CID67750970
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name[4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(Cc2ccccc2)nn1Cc1ccc(-c2ccncc2OC(=O)O)cc1
InChIInChI=1S/C26H26N4O3/c1-2-3-9-25-28-24(16-19-7-5-4-6-8-19)29-30(25)18-20-10-12-21(13-11-20)22-14-15-27-17-23(22)33-26(31)32/h4-8,10-15,17H,2-3,9,16,18H2,1H3,(H,31,32)
InChIKeyYTKSLJKJBHDBGB-UHFFFAOYSA-N
XLogP5.38
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate with MolForge

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Launch Full Analysis

Related Compounds

[4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751153
4-[4-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 19976167
[3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751005
[2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751071
3-[4-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976836
3-[4-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976751
3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879187
[3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751137
4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 19976242
3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 19976600
[3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751009
[2-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751094

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
The IUPAC name of [4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate (CID 67750970) is [4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate is CCCCc1nc(Cc2ccccc2)nn1Cc1ccc(-c2ccncc2OC(=O)O)cc1.
What is the InChIKey of [4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
The InChIKey is YTKSLJKJBHDBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-2-3-9-25-28-24(16-19-7-5-4-6-8-19)29-30(25)18-20-10-12-21(13-11-20)22-14-15-27-17-23(22)33-26(31)32/h4-8,10-15,17H,2-3,9,16,18H2,1H3,(H,31,32).
What are the key properties of [4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
[4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate has a molecular weight of 442.52 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67750970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).