9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C13H14ClFN4 — CID 139331734

IUPAC9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESNc1nc2n(n1)CCCCC2c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H14ClFN4/c14-9-5-8(6-10(15)7-9)11-3-1-2-4-19-12(11)17-13(16)18-19/h5-7,11H,1-4H2,(H2,16,18)
InChIKeyWFLDRRAZTPVLRN-UHFFFAOYSA-N
MW280.73 g/mol
LogP2.97
Rot. Bonds1

About 9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 139331734) has the molecular formula C13H14ClFN4 and a molecular weight of 280.73 g/mol. Its IUPAC name is 9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID139331734
Molecular FormulaC13H14ClFN4
Molecular Weight280.73 g/mol
Exact Mass280.09
IUPAC Name9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESNc1nc2n(n1)CCCCC2c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H14ClFN4/c14-9-5-8(6-10(15)7-9)11-3-1-2-4-19-12(11)17-13(16)18-19/h5-7,11H,1-4H2,(H2,16,18)
InChIKeyWFLDRRAZTPVLRN-UHFFFAOYSA-N
XLogP2.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of 9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 139331734) is 9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for 9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for 9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Nc1nc2n(n1)CCCCC2c1cc(F)cc(Cl)c1.
What is the InChIKey of 9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is WFLDRRAZTPVLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4/c14-9-5-8(6-10(15)7-9)11-3-1-2-4-19-12(11)17-13(16)18-19/h5-7,11H,1-4H2,(H2,16,18).
What are the key properties of 9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 280.73 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-5-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 139331734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).