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

C27H28N4O3 — CID 67751005

IUPAC[3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1
InChIInChI=1S/C27H28N4O3/c1-2-3-11-25-29-24(17-14-20-8-5-4-6-9-20)30-31(25)19-21-12-15-22(16-13-21)23-10-7-18-28-26(23)34-27(32)33/h4-10,12-13,15-16,18H,2-3,11,14,17,19H2,1H3,(H,32,33)
InChIKeyRSXPFJPZFOKABD-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.57
Rot. Bonds10

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

[3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 67751005) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is [3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
PubChem CID67751005
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name[3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1
InChIInChI=1S/C27H28N4O3/c1-2-3-11-25-29-24(17-14-20-8-5-4-6-9-20)30-31(25)19-21-12-15-22(16-13-21)23-10-7-18-28-26(23)34-27(32)33/h4-10,12-13,15-16,18H,2-3,11,14,17,19H2,1H3,(H,32,33)
InChIKeyRSXPFJPZFOKABD-UHFFFAOYSA-N
XLogP5.57
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751009
[3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751137
[3-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751134
[3-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751065
[3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751030
[2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751071
[4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67750970
[2-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751094
[2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751280
1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole
CID 139834989
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
3-[4-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976751

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate (CID 67751005) is [3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate is CCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1.
What is the InChIKey of [3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is RSXPFJPZFOKABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-2-3-11-25-29-24(17-14-20-8-5-4-6-9-20)30-31(25)19-21-12-15-22(16-13-21)23-10-7-18-28-26(23)34-27(32)33/h4-10,12-13,15-16,18H,2-3,11,14,17,19H2,1H3,(H,32,33).
What are the key properties of [3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
[3-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 456.55 g/mol, XLogP of 5.57, 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-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67751005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).