1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane

C15H20FN5 — CID 56772245

IUPAC1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane
SMILESCc1ccc(-n2nncc2CN2CCCNCC2)cc1F
InChIInChI=1S/C15H20FN5/c1-12-3-4-13(9-15(12)16)21-14(10-18-19-21)11-20-7-2-5-17-6-8-20/h3-4,9-10,17H,2,5-8,11H2,1H3
InChIKeyDOFOAOOIQSKWMS-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.51
Rot. Bonds3

About 1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane

1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane (PubChem CID 56772245) has the molecular formula C15H20FN5 and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane
PubChem CID56772245
Molecular FormulaC15H20FN5
Molecular Weight289.36 g/mol
Exact Mass289.17
IUPAC Name1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane
SMILESCc1ccc(-n2nncc2CN2CCCNCC2)cc1F
InChIInChI=1S/C15H20FN5/c1-12-3-4-13(9-15(12)16)21-14(10-18-19-21)11-20-7-2-5-17-6-8-20/h3-4,9-10,17H,2,5-8,11H2,1H3
InChIKeyDOFOAOOIQSKWMS-UHFFFAOYSA-N
XLogP1.51
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(4-fluoro-3-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane
CID 56772247
1-[[3-(3,4-dimethylphenyl)triazol-4-yl]methyl]-1,4-diazepane
CID 56772203
1-[[3-(3-propan-2-ylphenyl)triazol-4-yl]methyl]piperazine
CID 56772155
1-(3-fluoro-4-methylphenyl)-1,3-diazinane
CID 58414407
1-[(2-phenylpyrazol-3-yl)methyl]-1,4-diazepane;hydrochloride
CID 120834226
2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole
CID 81449105
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
2-(1,4-diazepan-1-ylmethyl)-4,6-dimethyl-1H-benzimidazole
CID 82946850
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82498363
ethane;1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 142195714
3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole
CID 98033914

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane (CID 56772245) is 1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane is Cc1ccc(-n2nncc2CN2CCCNCC2)cc1F.
What is the InChIKey of 1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane?
The InChIKey is DOFOAOOIQSKWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5/c1-12-3-4-13(9-15(12)16)21-14(10-18-19-21)11-20-7-2-5-17-6-8-20/h3-4,9-10,17H,2,5-8,11H2,1H3.
What are the key properties of 1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane?
1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane has a molecular weight of 289.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 56772245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).