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

C25H30N4O3 — CID 67751030

IUPAC[3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(C2CCCCC2)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1
InChIInChI=1S/C25H30N4O3/c1-2-3-11-22-27-23(20-8-5-4-6-9-20)28-29(22)17-18-12-14-19(15-13-18)21-10-7-16-26-24(21)32-25(30)31/h7,10,12-16,20H,2-6,8-9,11,17H2,1H3,(H,30,31)
InChIKeyXSTAUYSCWKLDOM-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.84
Rot. Bonds8

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

[3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 67751030) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is [3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate
PubChem CID67751030
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name[3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(C2CCCCC2)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1
InChIInChI=1S/C25H30N4O3/c1-2-3-11-22-27-23(20-8-5-4-6-9-20)28-29(22)17-18-12-14-19(15-13-18)21-10-7-16-26-24(21)32-25(30)31/h7,10,12-16,20H,2-6,8-9,11,17H2,1H3,(H,30,31)
InChIKeyXSTAUYSCWKLDOM-UHFFFAOYSA-N
XLogP5.84
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[4-[(5-butyl-3-cyclohexyl-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-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751134
[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-(2-methylpropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751137
[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-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751065
[2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751280
2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976708
[2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751071
2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879251
[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
4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 19976242

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate (CID 67751030) is [3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate is CCCCc1nc(C2CCCCC2)nn1Cc1ccc(-c2cccnc2OC(=O)O)cc1.
What is the InChIKey of [3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is XSTAUYSCWKLDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-2-3-11-22-27-23(20-8-5-4-6-9-20)28-29(22)17-18-12-14-19(15-13-18)21-10-7-16-26-24(21)32-25(30)31/h7,10,12-16,20H,2-6,8-9,11,17H2,1H3,(H,30,31).
What are the key properties of [3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate?
[3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 434.54 g/mol, XLogP of 5.84, 8 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-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67751030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).