1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane

C28H31N17 — CID 58260767

IUPAC1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane
SMILESc1cc(CN2CCN(Cc3cccc(-c4nn[nH]n4)n3)CCN(Cc3cccc(-c4nn[nH]n4)n3)CC2)nc(C2=NN=NC2)c1
InChIInChI=1S/C28H31N17/c1-4-20(30-23(7-1)26-16-29-38-33-26)17-43-10-12-44(18-21-5-2-8-24(31-21)27-34-39-40-35-27)14-15-45(13-11-43)19-22-6-3-9-25(32-22)28-36-41-42-37-28/h1-9H,10-19H2,(H,34,35,39,40)(H,36,37,41,42)
InChIKeyJOCGZPHWPSZQBC-UHFFFAOYSA-N
MW605.68 g/mol
LogP1.22
Rot. Bonds9

About 1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane

1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane (PubChem CID 58260767) has the molecular formula C28H31N17 and a molecular weight of 605.68 g/mol. Its IUPAC name is 1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane.

Molecular Properties

Compound Name1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane
PubChem CID58260767
Molecular FormulaC28H31N17
Molecular Weight605.68 g/mol
Exact Mass605.29
IUPAC Name1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane
SMILESc1cc(CN2CCN(Cc3cccc(-c4nn[nH]n4)n3)CCN(Cc3cccc(-c4nn[nH]n4)n3)CC2)nc(C2=NN=NC2)c1
InChIInChI=1S/C28H31N17/c1-4-20(30-23(7-1)26-16-29-38-33-26)17-43-10-12-44(18-21-5-2-8-24(31-21)27-34-39-40-35-27)14-15-45(13-11-43)19-22-6-3-9-25(32-22)28-36-41-42-37-28/h1-9H,10-19H2,(H,34,35,39,40)(H,36,37,41,42)
InChIKeyJOCGZPHWPSZQBC-UHFFFAOYSA-N
XLogP1.22
TPSA194.39 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Related Compounds

3-[6-(4,5,6,7-Tetrahydrotriazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine
CID 101577536
2-methyl-6-(2H-tetrazol-5-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 58095783
1,2-dimethyl-6-(2H-tetrazol-5-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 58095890
2-(2H-tetrazol-5-yl)-6-[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine
CID 58260770
6,6''-Di(1H-tetrazol-5-yl)-2,2':6',2''-terpyridine
CID 58260771
6-(2H-tetrazol-5-yl)-2,2':6'2''-terpyridine
CID 67315563
1,4,7-tris[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane
CID 68338153
N,N'-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-N'-[2-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methylamino]ethyl]ethane-1,2-diamine
CID 71023756
2-methyl-6-[6-[3-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-(2H-tetrazol-5-yl)propyl]-2-pyridinyl]pyridine
CID 71277482
CID 88941935
CID 88941935
1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane
CID 130350266
6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide
CID 130350271

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane?
The IUPAC name of 1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane (CID 58260767) is 1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane.
What is the SMILES notation for 1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane?
The canonical SMILES for 1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane is c1cc(CN2CCN(Cc3cccc(-c4nn[nH]n4)n3)CCN(Cc3cccc(-c4nn[nH]n4)n3)CC2)nc(C2=NN=NC2)c1.
What is the InChIKey of 1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane?
The InChIKey is JOCGZPHWPSZQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N17/c1-4-20(30-23(7-1)26-16-29-38-33-26)17-43-10-12-44(18-21-5-2-8-24(31-21)27-34-39-40-35-27)14-15-45(13-11-43)19-22-6-3-9-25(32-22)28-36-41-42-37-28/h1-9H,10-19H2,(H,34,35,39,40)(H,36,37,41,42).
What are the key properties of 1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane?
1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane has a molecular weight of 605.68 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-7-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane is sourced from PubChem (CID 58260767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).