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

C24H30N4O3 — CID 67751009

IUPAC[3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(CCC(C)C)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1
InChIInChI=1S/C24H30N4O3/c1-4-5-8-22-26-21(14-9-17(2)3)27-28(22)16-18-10-12-19(13-11-18)20-7-6-15-25-23(20)31-24(29)30/h6-7,10-13,15,17H,4-5,8-9,14,16H2,1-3H3,(H,29,30)
InChIKeyJSWBYHQOGYCPEI-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.38
Rot. Bonds10

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

[3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 67751009) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is [3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
PubChem CID67751009
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name[3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(CCC(C)C)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1
InChIInChI=1S/C24H30N4O3/c1-4-5-8-22-26-21(14-9-17(2)3)27-28(22)16-18-10-12-19(13-11-18)20-7-6-15-25-23(20)31-24(29)30/h6-7,10-13,15,17H,4-5,8-9,14,16H2,1-3H3,(H,29,30)
InChIKeyJSWBYHQOGYCPEI-UHFFFAOYSA-N
XLogP5.38
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[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-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751005
[2-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751094
[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
3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 19976600
4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879133
2-[5-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976287
[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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate (CID 67751009) is [3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate is CCCCc1nc(CCC(C)C)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1.
What is the InChIKey of [3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is JSWBYHQOGYCPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-4-5-8-22-26-21(14-9-17(2)3)27-28(22)16-18-10-12-19(13-11-18)20-7-6-15-25-23(20)31-24(29)30/h6-7,10-13,15,17H,4-5,8-9,14,16H2,1-3H3,(H,29,30).
What are the key properties of [3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
[3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 422.53 g/mol, XLogP of 5.38, 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-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67751009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).