2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane

C17H29FN4 — CID 119051301

IUPAC2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
SMILESFCCn1ncnc1CN1CCCCCC1C1CCCCC1
InChIInChI=1S/C17H29FN4/c18-10-12-22-17(19-14-20-22)13-21-11-6-2-5-9-16(21)15-7-3-1-4-8-15/h14-16H,1-13H2
InChIKeyNQARMOUXXHETAR-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.57
Rot. Bonds5

About 2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane

2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane (PubChem CID 119051301) has the molecular formula C17H29FN4 and a molecular weight of 308.44 g/mol. Its IUPAC name is 2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane.

Molecular Properties

Compound Name2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
PubChem CID119051301
Molecular FormulaC17H29FN4
Molecular Weight308.44 g/mol
Exact Mass308.24
IUPAC Name2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
SMILESFCCn1ncnc1CN1CCCCCC1C1CCCCC1
InChIInChI=1S/C17H29FN4/c18-10-12-22-17(19-14-20-22)13-21-11-6-2-5-9-16(21)15-7-3-1-4-8-15/h14-16H,1-13H2
InChIKeyNQARMOUXXHETAR-UHFFFAOYSA-N
XLogP3.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-{[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylpropan-2-amine
CID 72866390
N-ethyl-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 86803544
(2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane
CID 100615490
(1S)-1-cyclohexyl-N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine
CID 100709430
(2S)-2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 124735460
(2S)-2-(2-cyclohexyl-1,2,4-triazol-3-yl)-1-methylazepane
CID 129619997
(2R)-2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 100633502
(2S)-2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 100633514
(2R)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 100698483
(2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 100698493
(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
CID 100698513
(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
CID 100698523

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane?
The IUPAC name of 2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane (CID 119051301) is 2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane.
What is the SMILES notation for 2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane?
The canonical SMILES for 2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane is FCCn1ncnc1CN1CCCCCC1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane?
The InChIKey is NQARMOUXXHETAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4/c18-10-12-22-17(19-14-20-22)13-21-11-6-2-5-9-16(21)15-7-3-1-4-8-15/h14-16H,1-13H2.
What are the key properties of 2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane?
2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane has a molecular weight of 308.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane is sourced from PubChem (CID 119051301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).