3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

C14H16N8 — CID 97405603

IUPAC3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESc1cnc(N2CCCn3c(nnc3Cn3cccn3)C2)nc1
InChIInChI=1S/C14H16N8/c1-4-15-14(16-5-1)20-7-3-9-22-12(10-20)18-19-13(22)11-21-8-2-6-17-21/h1-2,4-6,8H,3,7,9-11H2
InChIKeyXWXXLWWMVQVCRK-UHFFFAOYSA-N
MW296.34 g/mol
LogP0.72
Rot. Bonds3

About 3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 97405603) has the molecular formula C14H16N8 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID97405603
Molecular FormulaC14H16N8
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESc1cnc(N2CCCn3c(nnc3Cn3cccn3)C2)nc1
InChIInChI=1S/C14H16N8/c1-4-15-14(16-5-1)20-7-3-9-22-12(10-20)18-19-13(22)11-21-8-2-6-17-21/h1-2,4-6,8H,3,7,9-11H2
InChIKeyXWXXLWWMVQVCRK-UHFFFAOYSA-N
XLogP0.72
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 97405603) is 3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is c1cnc(N2CCCn3c(nnc3Cn3cccn3)C2)nc1.
What is the InChIKey of 3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is XWXXLWWMVQVCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8/c1-4-15-14(16-5-1)20-7-3-9-22-12(10-20)18-19-13(22)11-21-8-2-6-17-21/h1-2,4-6,8H,3,7,9-11H2.
What are the key properties of 3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 296.34 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 97405603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).