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

C10H17FN4 — CID 103983774

IUPAC4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCn1ncnc1CC1(F)CCCNCC1
InChIInChI=1S/C10H17FN4/c1-15-9(13-8-14-15)7-10(11)3-2-5-12-6-4-10/h8,12H,2-7H2,1H3
InChIKeyIEUIOCNXANONNX-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.84
Rot. Bonds2

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

4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane (PubChem CID 103983774) has the molecular formula C10H17FN4 and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane.

Molecular Properties

Compound Name4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane
PubChem CID103983774
Molecular FormulaC10H17FN4
Molecular Weight212.27 g/mol
Exact Mass212.14
IUPAC Name4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCn1ncnc1CC1(F)CCCNCC1
InChIInChI=1S/C10H17FN4/c1-15-9(13-8-14-15)7-10(11)3-2-5-12-6-4-10/h8,12H,2-7H2,1H3
InChIKeyIEUIOCNXANONNX-UHFFFAOYSA-N
XLogP0.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
CID 62694266
3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
CID 62693866
(4S)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-methylazepane-1-carboxamide
CID 95969106
4-Fluoro-4-(4-methyl-4H-1,2,4-triazol-3-YL)piperidine
CID 130861220
4-[[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 170069604
(2R,4S)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 176650187
N-ethyl-4,4,4-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603457
4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-N-propylbutan-2-amine
CID 65603458
4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-propylbutan-2-amine
CID 65603459
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 65603656
4,4,4-trifluoro-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603657
4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606065

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane?
The IUPAC name of 4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane (CID 103983774) is 4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane.
What is the SMILES notation for 4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane?
The canonical SMILES for 4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane is Cn1ncnc1CC1(F)CCCNCC1.
What is the InChIKey of 4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane?
The InChIKey is IEUIOCNXANONNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN4/c1-15-9(13-8-14-15)7-10(11)3-2-5-12-6-4-10/h8,12H,2-7H2,1H3.
What are the key properties of 4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane?
4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane has a molecular weight of 212.27 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane is sourced from PubChem (CID 103983774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).