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

C26H28N8 — CID 67911930

IUPAC3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
SMILESCCCCN1C(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)=NC(c2ccccc2)N1C
InChIInChI=1S/C26H28N8/c1-3-4-17-34-23(28-26(33(34)2)21-9-6-5-7-10-21)18-19-12-14-20(15-13-19)22-11-8-16-27-24(22)25-29-31-32-30-25/h5-16,26H,3-4,17-18H2,1-2H3,(H,29,30,31,32)
InChIKeyVCMGUQUNWUWDNR-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.53
Rot. Bonds8

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

3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine (PubChem CID 67911930) has the molecular formula C26H28N8 and a molecular weight of 452.57 g/mol. Its IUPAC name is 3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
PubChem CID67911930
Molecular FormulaC26H28N8
Molecular Weight452.57 g/mol
Exact Mass452.24
IUPAC Name3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
SMILESCCCCN1C(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)=NC(c2ccccc2)N1C
InChIInChI=1S/C26H28N8/c1-3-4-17-34-23(28-26(33(34)2)21-9-6-5-7-10-21)18-19-12-14-20(15-13-19)22-11-8-16-27-24(22)25-29-31-32-30-25/h5-16,26H,3-4,17-18H2,1-2H3,(H,29,30,31,32)
InChIKeyVCMGUQUNWUWDNR-UHFFFAOYSA-N
XLogP4.53
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
3-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976792
3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 15292566
3-[4-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18700558
3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18700865
3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976511
[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone
CID 70059765
[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-methyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700732
1,4-dibutyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384777
1-butyl-5-chloro-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384510
2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976795

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine (CID 67911930) is 3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine is CCCCN1C(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)=NC(c2ccccc2)N1C.
What is the InChIKey of 3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The InChIKey is VCMGUQUNWUWDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8/c1-3-4-17-34-23(28-26(33(34)2)21-9-6-5-7-10-21)18-19-12-14-20(15-13-19)22-11-8-16-27-24(22)25-29-31-32-30-25/h5-16,26H,3-4,17-18H2,1-2H3,(H,29,30,31,32).
What are the key properties of 3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine has a molecular weight of 452.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-butyl-2-methyl-3-phenyl-3H-1,2,4-triazol-5-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 67911930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).