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

C16H17N5 — CID 71307824

IUPAC3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-n2cc(-c3nnc4n3CCCCC4)cn2)cc1
InChIInChI=1S/C16H17N5/c1-3-7-14(8-4-1)21-12-13(11-17-21)16-19-18-15-9-5-2-6-10-20(15)16/h1,3-4,7-8,11-12H,2,5-6,9-10H2
InChIKeyBUCBFLJKQPXOMZ-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.86
Rot. Bonds2

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

3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71307824) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID71307824
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-n2cc(-c3nnc4n3CCCCC4)cn2)cc1
InChIInChI=1S/C16H17N5/c1-3-7-14(8-4-1)21-12-13(11-17-21)16-19-18-15-9-5-2-6-10-20(15)16/h1,3-4,7-8,11-12H,2,5-6,9-10H2
InChIKeyBUCBFLJKQPXOMZ-UHFFFAOYSA-N
XLogP2.86
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71307824) is 3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(-n2cc(-c3nnc4n3CCCCC4)cn2)cc1.
What is the InChIKey of 3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is BUCBFLJKQPXOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-3-7-14(8-4-1)21-12-13(11-17-21)16-19-18-15-9-5-2-6-10-20(15)16/h1,3-4,7-8,11-12H,2,5-6,9-10H2.
What are the key properties of 3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 279.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71307824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).