1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane

C17H26N6 — CID 650800

IUPAC1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane
SMILESCC(C)(C)n1nnnc1C(c1ccncc1)N1CCCCCC1
InChIInChI=1S/C17H26N6/c1-17(2,3)23-16(19-20-21-23)15(14-8-10-18-11-9-14)22-12-6-4-5-7-13-22/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeyQTKSZRFHSFUIHK-UHFFFAOYSA-N
MW314.44 g/mol
LogP2.79
Rot. Bonds3

About 1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane

1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane (PubChem CID 650800) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane
PubChem CID650800
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane
SMILESCC(C)(C)n1nnnc1C(c1ccncc1)N1CCCCCC1
InChIInChI=1S/C17H26N6/c1-17(2,3)23-16(19-20-21-23)15(14-8-10-18-11-9-14)22-12-6-4-5-7-13-22/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeyQTKSZRFHSFUIHK-UHFFFAOYSA-N
XLogP2.79
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-3-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine
CID 3229211
1-[(1-Benzyl-1H-tetrazol-5-yl)-pyridin-3-yl-methyl]-4-cyclohexyl-piperazine
CID 652753
1-((1-benzyl-1H-tetrazol-5-yl)(4-(pyridin-2-yl)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 49864869
3-(1-Phenyltetrazol-5-yl)pyridine
CID 3230982
3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 741385
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-pyridin-3-yl-methyl]-4-cyclohexyl-piperazine
CID 644767
3-[(1-Cyclopentyl-1H-tetrazol-5-yl)-pyrrolidin-1-yl-methyl]-pyridine
CID 644790
1-[(1-Phenethyl-1H-tetrazol-5-yl)-pyridin-3-yl-methyl]-4-phenyl-piperazine
CID 644979
Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-pyridin-4-yl-methyl]-ethyl-amine
CID 648463
Benzyl-{[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-pyridin-2-yl-methyl}-ethyl-amine
CID 651242
1-Phenyl-4-[[1-(phenylmethyl)-5-tetrazolyl]-(3-pyridinyl)methyl]piperazine
CID 654593
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4-dihydro-2H-quinoline
CID 655113

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane (CID 650800) is 1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane is CC(C)(C)n1nnnc1C(c1ccncc1)N1CCCCCC1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane?
The InChIKey is QTKSZRFHSFUIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6/c1-17(2,3)23-16(19-20-21-23)15(14-8-10-18-11-9-14)22-12-6-4-5-7-13-22/h8-11,15H,4-7,12-13H2,1-3H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane?
1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane has a molecular weight of 314.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]azepane is sourced from PubChem (CID 650800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).