5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine

C14H22N6 — CID 167863240

IUPAC5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine
SMILESCCc1n[nH]c(CN2Cc3cn[nH]c3CC(C)(C)C2)n1
InChIInChI=1S/C14H22N6/c1-4-12-16-13(19-18-12)8-20-7-10-6-15-17-11(10)5-14(2,3)9-20/h6H,4-5,7-9H2,1-3H3,(H,15,17)(H,16,18,19)
InChIKeyGIPBNAPQLIIQOD-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.67
Rot. Bonds3

About 5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine

5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine (PubChem CID 167863240) has the molecular formula C14H22N6 and a molecular weight of 274.37 g/mol. Its IUPAC name is 5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine.

Molecular Properties

Compound Name5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine
PubChem CID167863240
Molecular FormulaC14H22N6
Molecular Weight274.37 g/mol
Exact Mass274.19
IUPAC Name5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine
SMILESCCc1n[nH]c(CN2Cc3cn[nH]c3CC(C)(C)C2)n1
InChIInChI=1S/C14H22N6/c1-4-12-16-13(19-18-12)8-20-7-10-6-15-17-11(10)5-14(2,3)9-20/h6H,4-5,7-9H2,1-3H3,(H,15,17)(H,16,18,19)
InChIKeyGIPBNAPQLIIQOD-UHFFFAOYSA-N
XLogP1.67
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine?
The IUPAC name of 5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine (CID 167863240) is 5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine.
What is the SMILES notation for 5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine?
The canonical SMILES for 5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine is CCc1n[nH]c(CN2Cc3cn[nH]c3CC(C)(C)C2)n1.
What is the InChIKey of 5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine?
The InChIKey is GIPBNAPQLIIQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6/c1-4-12-16-13(19-18-12)8-20-7-10-6-15-17-11(10)5-14(2,3)9-20/h6H,4-5,7-9H2,1-3H3,(H,15,17)(H,16,18,19).
What are the key properties of 5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine?
5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine has a molecular weight of 274.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepine is sourced from PubChem (CID 167863240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).