7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C11H15N5 — CID 167790808

IUPAC7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC1CCc2nnc(-c3cn[nH]c3)n2CC1
InChIInChI=1S/C11H15N5/c1-8-2-3-10-14-15-11(16(10)5-4-8)9-6-12-13-7-9/h6-8H,2-5H2,1H3,(H,12,13)
InChIKeyYZBVEKNAGDGIBP-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.64
Rot. Bonds1

About 7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 167790808) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID167790808
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC1CCc2nnc(-c3cn[nH]c3)n2CC1
InChIInChI=1S/C11H15N5/c1-8-2-3-10-14-15-11(16(10)5-4-8)9-6-12-13-7-9/h6-8H,2-5H2,1H3,(H,12,13)
InChIKeyYZBVEKNAGDGIBP-UHFFFAOYSA-N
XLogP1.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 167790808) is 7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CC1CCc2nnc(-c3cn[nH]c3)n2CC1.
What is the InChIKey of 7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is YZBVEKNAGDGIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c1-8-2-3-10-14-15-11(16(10)5-4-8)9-6-12-13-7-9/h6-8H,2-5H2,1H3,(H,12,13).
What are the key properties of 7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 217.28 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 167790808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).