3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole

C18H16N8 — CID 162417136

IUPAC3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole
SMILESc1ccc(Cn2nnc3c2CCc2nnn(Cc4ccccn4)c2-3)nc1
InChIInChI=1S/C18H16N8/c1-3-9-19-13(5-1)11-25-16-8-7-15-18(17(16)22-24-25)26(23-21-15)12-14-6-2-4-10-20-14/h1-6,9-10H,7-8,11-12H2
InChIKeyRJGFLJALTSNCHA-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.52
Rot. Bonds4

About 3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole

3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole (PubChem CID 162417136) has the molecular formula C18H16N8 and a molecular weight of 344.38 g/mol. Its IUPAC name is 3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole.

Molecular Properties

Compound Name3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole
PubChem CID162417136
Molecular FormulaC18H16N8
Molecular Weight344.38 g/mol
Exact Mass344.15
IUPAC Name3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole
SMILESc1ccc(Cn2nnc3c2CCc2nnn(Cc4ccccn4)c2-3)nc1
InChIInChI=1S/C18H16N8/c1-3-9-19-13(5-1)11-25-16-8-7-15-18(17(16)22-24-25)26(23-21-15)12-14-6-2-4-10-20-14/h1-6,9-10H,7-8,11-12H2
InChIKeyRJGFLJALTSNCHA-UHFFFAOYSA-N
XLogP1.52
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(Pyridin-4-yl)-1h-benzotriazole
CID 291133
1-phenyl-1H-[1,2,3]triazolo[4,5-c]pyridine
CID 661622
1-[(E)-2-(2-pyridyl)vinyl]benzotriazole
CID 24892260
1H-1,2,3-Triazolo[4,5-c]pyridine, 1-(4-pyridinyl)-
CID 294461
2-(3-Phenyltriazol-4-yl)pyridine
CID 13949169
3-(Pyridin-2-YL)[1,2,3]triazolo[1,5-A]pyridine
CID 10899554
5-(Pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519594
3-[(5-Methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519645
1-Methyl-9-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrido[3,4-b]indole
CID 168281717
2-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2-piperidinyl}pyridine
CID 56918216
1-(4-Fluorophenyl)-1H-1,2,3-triazolo[4,5-c]pyridine
CID 85920571
3-(4-Fluorophenyl)triazolo[4,5-c]pyridine
CID 13441297

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole?
The IUPAC name of 3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole (CID 162417136) is 3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole.
What is the SMILES notation for 3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole?
The canonical SMILES for 3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole is c1ccc(Cn2nnc3c2CCc2nnn(Cc4ccccn4)c2-3)nc1.
What is the InChIKey of 3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole?
The InChIKey is RJGFLJALTSNCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8/c1-3-9-19-13(5-1)11-25-16-8-7-15-18(17(16)22-24-25)26(23-21-15)12-14-6-2-4-10-20-14/h1-6,9-10H,7-8,11-12H2.
What are the key properties of 3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole?
3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole has a molecular weight of 344.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(pyridin-2-ylmethyl)-4,5-dihydrotriazolo[4,5-e]benzotriazole is sourced from PubChem (CID 162417136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).