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

C23H28N8 — CID 19976498

IUPAC2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCc1nc(CCC(C)C)nn1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H28N8/c1-4-6-21-25-20(13-8-16(2)3)28-31(21)15-17-9-11-18(12-10-17)22-19(7-5-14-24-22)23-26-29-30-27-23/h5,7,9-12,14,16H,4,6,8,13,15H2,1-3H3,(H,26,27,29,30)
InChIKeyORLPWTLOCCHLFI-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.11
Rot. Bonds9

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

2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (PubChem CID 19976498) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
PubChem CID19976498
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCc1nc(CCC(C)C)nn1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H28N8/c1-4-6-21-25-20(13-8-16(2)3)28-31(21)15-17-9-11-18(12-10-17)22-19(7-5-14-24-22)23-26-29-30-27-23/h5,7,9-12,14,16H,4,6,8,13,15H2,1-3H3,(H,26,27,29,30)
InChIKeyORLPWTLOCCHLFI-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18701431
2-[4-[(3-butan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976269
3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976511
2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976417
2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976795
5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903961
5-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976574
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
4-[4-[[3-(2-methylpropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976414
5-[2-[4-[[5-(3-methylbutyl)-3-propoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903602
5-[2-[4-[(3-propan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903677

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (CID 19976498) is 2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is CCCc1nc(CCC(C)C)nn1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The InChIKey is ORLPWTLOCCHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-4-6-21-25-20(13-8-16(2)3)28-31(21)15-17-9-11-18(12-10-17)22-19(7-5-14-24-22)23-26-29-30-27-23/h5,7,9-12,14,16H,4,6,8,13,15H2,1-3H3,(H,26,27,29,30).
What are the key properties of 2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine has a molecular weight of 416.53 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 19976498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).