7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C13H14F2N4O — CID 91910597

IUPAC7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1[nH]nc2n1CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C13H14F2N4O/c14-10-2-1-9(7-11(10)15)8-18-4-3-12-16-17-13(20)19(12)6-5-18/h1-2,7H,3-6,8H2,(H,17,20)
InChIKeyMEIHYMYPZBDFCX-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.91
Rot. Bonds2

About 7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910597) has the molecular formula C13H14F2N4O and a molecular weight of 280.28 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910597
Molecular FormulaC13H14F2N4O
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1[nH]nc2n1CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C13H14F2N4O/c14-10-2-1-9(7-11(10)15)8-18-4-3-12-16-17-13(20)19(12)6-5-18/h1-2,7H,3-6,8H2,(H,17,20)
InChIKeyMEIHYMYPZBDFCX-UHFFFAOYSA-N
XLogP0.91
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910597) is 7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=c1[nH]nc2n1CCN(Cc1ccc(F)c(F)c1)CC2.
What is the InChIKey of 7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is MEIHYMYPZBDFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O/c14-10-2-1-9(7-11(10)15)8-18-4-3-12-16-17-13(20)19(12)6-5-18/h1-2,7H,3-6,8H2,(H,17,20).
What are the key properties of 7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 280.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).