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

C22H26N4O3 — CID 67751071

IUPAC[2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(CCC)nn1Cc1ccc(-c2ncccc2OC(=O)O)cc1
InChIInChI=1S/C22H26N4O3/c1-3-5-9-20-24-19(7-4-2)25-26(20)15-16-10-12-17(13-11-16)21-18(29-22(27)28)8-6-14-23-21/h6,8,10-14H,3-5,7,9,15H2,1-2H3,(H,27,28)
InChIKeyCRUBGNLQQZLLBV-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.74
Rot. Bonds9

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

[2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate (PubChem CID 67751071) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
PubChem CID67751071
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
SMILESCCCCc1nc(CCC)nn1Cc1ccc(-c2ncccc2OC(=O)O)cc1
InChIInChI=1S/C22H26N4O3/c1-3-5-9-20-24-19(7-4-2)25-26(20)15-16-10-12-17(13-11-16)21-18(29-22(27)28)8-6-14-23-21/h6,8,10-14H,3-5,7,9,15H2,1-2H3,(H,27,28)
InChIKeyCRUBGNLQQZLLBV-UHFFFAOYSA-N
XLogP4.74
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[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-(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
[4-[4-[(3-benzyl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67750970
[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
2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976155
2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701211
[3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751030
2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 139879146

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
The IUPAC name of [2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate (CID 67751071) is [2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate is CCCCc1nc(CCC)nn1Cc1ccc(-c2ncccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
The InChIKey is CRUBGNLQQZLLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-5-9-20-24-19(7-4-2)25-26(20)15-16-10-12-17(13-11-16)21-18(29-22(27)28)8-6-14-23-21/h6,8,10-14H,3-5,7,9,15H2,1-2H3,(H,27,28).
What are the key properties of [2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate?
[2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate has a molecular weight of 394.48 g/mol, XLogP of 4.74, 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-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67751071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).