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

C26H32N4O3 — CID 67751280

IUPAC[2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(CC2CCCCC2)nn1Cc1ccc(-c2ncccc2OC(=O)O)cc1
InChIInChI=1S/C26H32N4O3/c1-2-3-11-24-28-23(17-19-8-5-4-6-9-19)29-30(24)18-20-12-14-21(15-13-20)25-22(33-26(31)32)10-7-16-27-25/h7,10,12-16,19H,2-6,8-9,11,17-18H2,1H3,(H,31,32)
InChIKeyHBYIHDQYAXWEEE-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.91
Rot. Bonds9

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

[2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate (PubChem CID 67751280) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is [2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
PubChem CID67751280
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name[2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(CC2CCCCC2)nn1Cc1ccc(-c2ncccc2OC(=O)O)cc1
InChIInChI=1S/C26H32N4O3/c1-2-3-11-24-28-23(17-19-8-5-4-6-9-19)29-30(24)18-20-12-14-21(15-13-20)25-22(33-26(31)32)10-7-16-27-25/h7,10,12-16,19H,2-6,8-9,11,17-18H2,1H3,(H,31,32)
InChIKeyHBYIHDQYAXWEEE-UHFFFAOYSA-N
XLogP5.91
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[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-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751134
[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-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879251
[3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751030
[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
[4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67750970
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]-2-pyridinyl] hydrogen carbonate
CID 67751009
3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 139879072
2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 18701354

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate (CID 67751280) is [2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate is CCCCc1nc(CC2CCCCC2)nn1Cc1ccc(-c2ncccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
The InChIKey is HBYIHDQYAXWEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-2-3-11-24-28-23(17-19-8-5-4-6-9-19)29-30(24)18-20-12-14-21(15-13-20)25-22(33-26(31)32)10-7-16-27-25/h7,10,12-16,19H,2-6,8-9,11,17-18H2,1H3,(H,31,32).
What are the key properties of [2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
[2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate has a molecular weight of 448.57 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67751280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).