2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane

C17H22N4 — CID 114688475

IUPAC2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane
SMILESc1ccc(-n2nncc2C2(C3CC3)CCCCCN2)cc1
InChIInChI=1S/C17H22N4/c1-3-7-15(8-4-1)21-16(13-19-20-21)17(14-9-10-14)11-5-2-6-12-18-17/h1,3-4,7-8,13-14,18H,2,5-6,9-12H2
InChIKeyKBMDDZCMPJTGDW-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.04
Rot. Bonds3

About 2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane

2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane (PubChem CID 114688475) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane.

Molecular Properties

Compound Name2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane
PubChem CID114688475
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane
SMILESc1ccc(-n2nncc2C2(C3CC3)CCCCCN2)cc1
InChIInChI=1S/C17H22N4/c1-3-7-15(8-4-1)21-16(13-19-20-21)17(14-9-10-14)11-5-2-6-12-18-17/h1,3-4,7-8,13-14,18H,2,5-6,9-12H2
InChIKeyKBMDDZCMPJTGDW-UHFFFAOYSA-N
XLogP3.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-phenyltriazol-4-yl)cycloheptan-1-ol
CID 114684542
4-(3-phenyltriazol-4-yl)azepan-4-ol
CID 114685429
2-cyclopropyl-2-(4-methyl-3-pyridinyl)azepane
CID 79117249
7-(3-phenyltriazol-4-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-ol
CID 114685294
2-methyl-2-(2-phenylpyrazol-3-yl)azepane
CID 107330736
2-cyclopropyl-2-(3,4-dichlorophenyl)azepane
CID 79116469
4-(3-phenyltriazol-4-yl)piperidine
CID 84692024
1,5-dimethyl-3-(3-phenyltriazol-4-yl)pyrrolidin-3-ol
CID 114685283
3,3-dimethyl-1-(3-phenyltriazol-4-yl)cyclopentan-1-ol
CID 114685264
2-cyclopropyl-2-(3,4-dimethylphenyl)azepane
CID 79119285
2-cyclopropyl-2-(4-ethylphenyl)azepane
CID 79119281
[(1-methylcyclohexyl)-(3-phenyltriazol-4-yl)methyl]hydrazine
CID 106831373

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane?
The IUPAC name of 2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane (CID 114688475) is 2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane.
What is the SMILES notation for 2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane?
The canonical SMILES for 2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane is c1ccc(-n2nncc2C2(C3CC3)CCCCCN2)cc1.
What is the InChIKey of 2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane?
The InChIKey is KBMDDZCMPJTGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-3-7-15(8-4-1)21-16(13-19-20-21)17(14-9-10-14)11-5-2-6-12-18-17/h1,3-4,7-8,13-14,18H,2,5-6,9-12H2.
What are the key properties of 2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane?
2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane has a molecular weight of 282.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3-phenyltriazol-4-yl)azepane is sourced from PubChem (CID 114688475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).