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

C23H28N8 — CID 18700865

IUPAC3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCn1nc(C(C)C)nc1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H28N8/c1-4-5-6-14-31-20(25-22(28-31)16(2)3)15-17-9-11-18(12-10-17)19-8-7-13-24-21(19)23-26-29-30-27-23/h7-13,16H,4-6,14-15H2,1-3H3,(H,26,27,29,30)
InChIKeyCQBZDMDBAQTJCF-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.42
Rot. Bonds9

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

3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine (PubChem CID 18700865) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
PubChem CID18700865
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCn1nc(C(C)C)nc1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H28N8/c1-4-5-6-14-31-20(25-22(28-31)16(2)3)15-17-9-11-18(12-10-17)19-8-7-13-24-21(19)23-26-29-30-27-23/h7-13,16H,4-6,14-15H2,1-3H3,(H,26,27,29,30)
InChIKeyCQBZDMDBAQTJCF-UHFFFAOYSA-N
XLogP4.42
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-pentyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18701385
2-[4-[(5-methyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700732
3-[4-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18700558
3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 15292566
3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976418
[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone
CID 70059765
2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700964
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
CID 18701046
2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700766
5-[5-[(5-butan-2-yl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-phenylphenyl]-2H-tetrazole
CID 19750648
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine (CID 18700865) is 3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine is CCCCCn1nc(C(C)C)nc1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The InChIKey is CQBZDMDBAQTJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-4-5-6-14-31-20(25-22(28-31)16(2)3)15-17-9-11-18(12-10-17)19-8-7-13-24-21(19)23-26-29-30-27-23/h7-13,16H,4-6,14-15H2,1-3H3,(H,26,27,29,30).
What are the key properties of 3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine has a molecular weight of 416.53 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 18700865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).