(9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

C17H19N7 — CID 95123650

IUPAC(9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
SMILESc1ccc(-n2nc(C3CC3)nc2[C@H]2CCCCn3nnnc32)cc1
InChIInChI=1S/C17H19N7/c1-2-6-13(7-3-1)24-16(18-15(20-24)12-9-10-12)14-8-4-5-11-23-17(14)19-21-22-23/h1-3,6-7,12,14H,4-5,8-11H2/t14-/m1/s1
InChIKeyQWTICOZXLJYFGG-CQSZACIVSA-N
MW321.39 g/mol
LogP2.45
Rot. Bonds3

About (9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

(9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine (PubChem CID 95123650) has the molecular formula C17H19N7 and a molecular weight of 321.39 g/mol. Its IUPAC name is (9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine.

Molecular Properties

Compound Name(9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
PubChem CID95123650
Molecular FormulaC17H19N7
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name(9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
SMILESc1ccc(-n2nc(C3CC3)nc2[C@H]2CCCCn3nnnc32)cc1
InChIInChI=1S/C17H19N7/c1-2-6-13(7-3-1)24-16(18-15(20-24)12-9-10-12)14-8-4-5-11-23-17(14)19-21-22-23/h1-3,6-7,12,14H,4-5,8-11H2/t14-/m1/s1
InChIKeyQWTICOZXLJYFGG-CQSZACIVSA-N
XLogP2.45
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine?
The IUPAC name of (9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine (CID 95123650) is (9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine.
What is the SMILES notation for (9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine?
The canonical SMILES for (9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine is c1ccc(-n2nc(C3CC3)nc2[C@H]2CCCCn3nnnc32)cc1.
What is the InChIKey of (9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine?
The InChIKey is QWTICOZXLJYFGG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N7/c1-2-6-13(7-3-1)24-16(18-15(20-24)12-9-10-12)14-8-4-5-11-23-17(14)19-21-22-23/h1-3,6-7,12,14H,4-5,8-11H2/t14-/m1/s1.
What are the key properties of (9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine?
(9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine has a molecular weight of 321.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine is sourced from PubChem (CID 95123650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).