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

C12H21FN4 — CID 103984015

IUPAC4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCCCn1ncnc1CC1(F)CCCNCC1
InChIInChI=1S/C12H21FN4/c1-2-8-17-11(15-10-16-17)9-12(13)4-3-6-14-7-5-12/h10,14H,2-9H2,1H3
InChIKeySJIAPCRNCOJEKO-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.71
Rot. Bonds4

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

4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane (PubChem CID 103984015) has the molecular formula C12H21FN4 and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane.

Molecular Properties

Compound Name4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane
PubChem CID103984015
Molecular FormulaC12H21FN4
Molecular Weight240.33 g/mol
Exact Mass240.18
IUPAC Name4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCCCn1ncnc1CC1(F)CCCNCC1
InChIInChI=1S/C12H21FN4/c1-2-8-17-11(15-10-16-17)9-12(13)4-3-6-14-7-5-12/h10,14H,2-9H2,1H3
InChIKeySJIAPCRNCOJEKO-UHFFFAOYSA-N
XLogP1.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propyl-1,2,4-triazol-3-yl)methyl]azepane?
The IUPAC name of 4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane (CID 103984015) is 4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane.
What is the SMILES notation for 4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane?
The canonical SMILES for 4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane is CCCn1ncnc1CC1(F)CCCNCC1.
What is the InChIKey of 4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane?
The InChIKey is SJIAPCRNCOJEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4/c1-2-8-17-11(15-10-16-17)9-12(13)4-3-6-14-7-5-12/h10,14H,2-9H2,1H3.
What are the key properties of 4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane?
4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane has a molecular weight of 240.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane is sourced from PubChem (CID 103984015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).