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

C14H15ClFN3O — CID 75526910

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(Cc2ccc(F)cc2Cl)nc2n1CCCCC2
InChIInChI=1S/C14H15ClFN3O/c15-12-8-11(16)6-5-10(12)9-19-14(20)18-7-3-1-2-4-13(18)17-19/h5-6,8H,1-4,7,9H2
InChIKeyHSQORGWSHFUATG-UHFFFAOYSA-N
MW295.74 g/mol
LogP2.61
Rot. Bonds2

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

2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 75526910) has the molecular formula C14H15ClFN3O and a molecular weight of 295.74 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID75526910
Molecular FormulaC14H15ClFN3O
Molecular Weight295.74 g/mol
Exact Mass295.09
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(Cc2ccc(F)cc2Cl)nc2n1CCCCC2
InChIInChI=1S/C14H15ClFN3O/c15-12-8-11(16)6-5-10(12)9-19-14(20)18-7-3-1-2-4-13(18)17-19/h5-6,8H,1-4,7,9H2
InChIKeyHSQORGWSHFUATG-UHFFFAOYSA-N
XLogP2.61
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 75526910) is 2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=c1n(Cc2ccc(F)cc2Cl)nc2n1CCCCC2.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is HSQORGWSHFUATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O/c15-12-8-11(16)6-5-10(12)9-19-14(20)18-7-3-1-2-4-13(18)17-19/h5-6,8H,1-4,7,9H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 295.74 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 75526910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).