2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one

C19H16F3N5O — CID 156735655

IUPAC2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2nn(-c3cc(Cc4cccc(C(F)(F)F)c4)ccn3)nc21
InChIInChI=1S/C19H16F3N5O/c20-19(21,22)14-4-1-3-12(10-14)9-13-6-8-23-16(11-13)27-25-15-5-2-7-24-18(28)17(15)26-27/h1,3-4,6,8,10-11H,2,5,7,9H2,(H,24,28)
InChIKeyPKICKZNEHRQANE-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.95
Rot. Bonds3

About 2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one

2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one (PubChem CID 156735655) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one
PubChem CID156735655
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2nn(-c3cc(Cc4cccc(C(F)(F)F)c4)ccn3)nc21
InChIInChI=1S/C19H16F3N5O/c20-19(21,22)14-4-1-3-12(10-14)9-13-6-8-23-16(11-13)27-25-15-5-2-7-24-18(28)17(15)26-27/h1,3-4,6,8,10-11H,2,5,7,9H2,(H,24,28)
InChIKeyPKICKZNEHRQANE-UHFFFAOYSA-N
XLogP2.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one?
The IUPAC name of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one (CID 156735655) is 2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one is O=C1NCCCc2nn(-c3cc(Cc4cccc(C(F)(F)F)c4)ccn3)nc21.
What is the InChIKey of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one?
The InChIKey is PKICKZNEHRQANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c20-19(21,22)14-4-1-3-12(10-14)9-13-6-8-23-16(11-13)27-25-15-5-2-7-24-18(28)17(15)26-27/h1,3-4,6,8,10-11H,2,5,7,9H2,(H,24,28).
What are the key properties of 2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one?
2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one has a molecular weight of 387.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5,6,7,8-tetrahydrotriazolo[4,5-c]azepin-4-one is sourced from PubChem (CID 156735655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).