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

C23H28N4O3 — CID 67751137

IUPAC[3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(CC(C)C)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1
InChIInChI=1S/C23H28N4O3/c1-4-5-8-21-25-20(14-16(2)3)26-27(21)15-17-9-11-18(12-10-17)19-7-6-13-24-22(19)30-23(28)29/h6-7,9-13,16H,4-5,8,14-15H2,1-3H3,(H,28,29)
InChIKeyPNXDETLJLCSORL-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.99
Rot. Bonds9

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

[3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 67751137) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is [3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
PubChem CID67751137
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name[3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(CC(C)C)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1
InChIInChI=1S/C23H28N4O3/c1-4-5-8-21-25-20(14-16(2)3)26-27(21)15-17-9-11-18(12-10-17)19-7-6-13-24-22(19)30-23(28)29/h6-7,9-13,16H,4-5,8,14-15H2,1-3H3,(H,28,29)
InChIKeyPNXDETLJLCSORL-UHFFFAOYSA-N
XLogP4.99
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751005
[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-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751094
[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-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751280
3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 19976600
2-[5-[[3-(2-methylpropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976293
4-[4-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 19976167

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate (CID 67751137) is [3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate is CCCCc1nc(CC(C)C)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1.
What is the InChIKey of [3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is PNXDETLJLCSORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-5-8-21-25-20(14-16(2)3)26-27(21)15-17-9-11-18(12-10-17)19-7-6-13-24-22(19)30-23(28)29/h6-7,9-13,16H,4-5,8,14-15H2,1-3H3,(H,28,29).
What are the key properties of [3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
[3-[4-[[5-butyl-3-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 408.50 g/mol, XLogP of 4.99, 9 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-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67751137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).