2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline

C13H14F2N4 — CID 17485408

IUPAC2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESNc1cc(-c2nnc3n2CCCCC3)c(F)cc1F
InChIInChI=1S/C13H14F2N4/c14-9-7-10(15)11(16)6-8(9)13-18-17-12-4-2-1-3-5-19(12)13/h6-7H,1-5,16H2
InChIKeyQEKPXVDIUONEPR-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.53
Rot. Bonds1

About 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline

2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (PubChem CID 17485408) has the molecular formula C13H14F2N4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.

Molecular Properties

Compound Name2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
PubChem CID17485408
Molecular FormulaC13H14F2N4
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESNc1cc(-c2nnc3n2CCCCC3)c(F)cc1F
InChIInChI=1S/C13H14F2N4/c14-9-7-10(15)11(16)6-8(9)13-18-17-12-4-2-1-3-5-19(12)13/h6-7H,1-5,16H2
InChIKeyQEKPXVDIUONEPR-UHFFFAOYSA-N
XLogP2.53
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The IUPAC name of 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (CID 17485408) is 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.
What is the SMILES notation for 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The canonical SMILES for 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The InChIKey is QEKPXVDIUONEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4/c14-9-7-10(15)11(16)6-8(9)13-18-17-12-4-2-1-3-5-19(12)13/h6-7H,1-5,16H2.
What are the key properties of 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline has a molecular weight of 264.28 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is sourced from PubChem (CID 17485408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).