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

C14H15F3N4O2 — CID 91910600

IUPAC7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1[nH]nc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)23-11-3-1-10(2-4-11)9-20-6-5-12-18-19-13(22)21(12)8-7-20/h1-4H,5-9H2,(H,19,22)
InChIKeyPCSUZOBKZFHZGO-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.53
Rot. Bonds3

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

7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910600) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910600
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1[nH]nc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)23-11-3-1-10(2-4-11)9-20-6-5-12-18-19-13(22)21(12)8-7-20/h1-4H,5-9H2,(H,19,22)
InChIKeyPCSUZOBKZFHZGO-UHFFFAOYSA-N
XLogP1.53
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910600) is 7-[[4-(trifluoromethoxy)phenyl]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-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[[4-(trifluoromethoxy)phenyl]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(OC(F)(F)F)cc1)CC2.
What is the InChIKey of 7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is PCSUZOBKZFHZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c15-14(16,17)23-11-3-1-10(2-4-11)9-20-6-5-12-18-19-13(22)21(12)8-7-20/h1-4H,5-9H2,(H,19,22).
What are the key properties of 7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 328.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).