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

C12H21FN4 — CID 103983894

IUPAC4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCC(C)n1ncnc1CC1(F)CCCNCC1
InChIInChI=1S/C12H21FN4/c1-10(2)17-11(15-9-16-17)8-12(13)4-3-6-14-7-5-12/h9-10,14H,3-8H2,1-2H3
InChIKeyRBWNGBCFCHNRBV-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.88
Rot. Bonds3

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

4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane (PubChem CID 103983894) has the molecular formula C12H21FN4 and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane.

Molecular Properties

Compound Name4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane
PubChem CID103983894
Molecular FormulaC12H21FN4
Molecular Weight240.33 g/mol
Exact Mass240.18
IUPAC Name4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCC(C)n1ncnc1CC1(F)CCCNCC1
InChIInChI=1S/C12H21FN4/c1-10(2)17-11(15-9-16-17)8-12(13)4-3-6-14-7-5-12/h9-10,14H,3-8H2,1-2H3
InChIKeyRBWNGBCFCHNRBV-UHFFFAOYSA-N
XLogP1.88
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole
CID 66466460
5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 66049123
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080410
5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 66036230
3-ethyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 114510267
5-[(3-cyclopentylazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole
CID 112571297
N-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepan-4-amine
CID 107173415
3-methoxy-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-ol
CID 106873873
4-[1-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]piperidine
CID 112563844
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid
CID 83173952
5-[[3-(2-methylphenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 79459582
5-[[3-(2-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 79459830

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane?
The IUPAC name of 4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane (CID 103983894) is 4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane.
What is the SMILES notation for 4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane?
The canonical SMILES for 4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane is CC(C)n1ncnc1CC1(F)CCCNCC1.
What is the InChIKey of 4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane?
The InChIKey is RBWNGBCFCHNRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4/c1-10(2)17-11(15-9-16-17)8-12(13)4-3-6-14-7-5-12/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane?
4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane has a molecular weight of 240.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane is sourced from PubChem (CID 103983894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).