2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline

C14H17FN4 — CID 35754638

IUPAC2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline
SMILESFc1ccccc1NCc1nc2n(n1)CCCCC2
InChIInChI=1S/C14H17FN4/c15-11-6-3-4-7-12(11)16-10-13-17-14-8-2-1-5-9-19(14)18-13/h3-4,6-7,16H,1-2,5,8-10H2
InChIKeyRYTILBVXHVSEMY-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.76
Rot. Bonds3

About 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline

2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline (PubChem CID 35754638) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline
PubChem CID35754638
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline
SMILESFc1ccccc1NCc1nc2n(n1)CCCCC2
InChIInChI=1S/C14H17FN4/c15-11-6-3-4-7-12(11)16-10-13-17-14-8-2-1-5-9-19(14)18-13/h3-4,6-7,16H,1-2,5,8-10H2
InChIKeyRYTILBVXHVSEMY-UHFFFAOYSA-N
XLogP2.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline with MolForge

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Related Compounds

3-chloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 1512170
4-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 3398336
4-chloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 659545
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310790
4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310793
4-bromo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2331437
3-chloro-4-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7267326
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-1,5-dimethyl-
CID 400094
2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 853537
3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177814
2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177821
3-[2-(4-phenylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2318726

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline?
The IUPAC name of 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline (CID 35754638) is 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline is Fc1ccccc1NCc1nc2n(n1)CCCCC2.
What is the InChIKey of 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline?
The InChIKey is RYTILBVXHVSEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4/c15-11-6-3-4-7-12(11)16-10-13-17-14-8-2-1-5-9-19(14)18-13/h3-4,6-7,16H,1-2,5,8-10H2.
What are the key properties of 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline?
2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline has a molecular weight of 260.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline is sourced from PubChem (CID 35754638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).