3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine

C23H28N8 — CID 19976676

IUPAC3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C23H28N8/c1-3-5-9-20-25-21(10-6-4-2)31(28-20)16-17-11-13-18(14-12-17)19-8-7-15-24-22(19)23-26-29-30-27-23/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,26,27,29,30)
InChIKeyUGEPTBWBRHNNFZ-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.25
Rot. Bonds10

About 3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine

3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine (PubChem CID 19976676) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
PubChem CID19976676
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C23H28N8/c1-3-5-9-20-25-21(10-6-4-2)31(28-20)16-17-11-13-18(14-12-17)19-8-7-15-24-22(19)23-26-29-30-27-23/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,26,27,29,30)
InChIKeyUGEPTBWBRHNNFZ-UHFFFAOYSA-N
XLogP4.25
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine (CID 19976676) is 3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine is CCCCc1nc(CCCC)n(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The InChIKey is UGEPTBWBRHNNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-3-5-9-20-25-21(10-6-4-2)31(28-20)16-17-11-13-18(14-12-17)19-8-7-15-24-22(19)23-26-29-30-27-23/h7-8,11-15H,3-6,9-10,16H2,1-2H3,(H,26,27,29,30).
What are the key properties of 3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine has a molecular weight of 416.53 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 19976676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).