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

C15H15F3N4O3 — CID 91910615

IUPAC2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C15H15F3N4O3/c1-20-14(24)22-9-8-21(7-6-12(22)19-20)13(23)10-2-4-11(5-3-10)25-15(16,17)18/h2-5H,6-9H2,1H3
InChIKeyKUJOSHLTMXEYEK-UHFFFAOYSA-N
MW356.30 g/mol
LogP1.18
Rot. Bonds2

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

2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910615) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910615
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C15H15F3N4O3/c1-20-14(24)22-9-8-21(7-6-12(22)19-20)13(23)10-2-4-11(5-3-10)25-15(16,17)18/h2-5H,6-9H2,1H3
InChIKeyKUJOSHLTMXEYEK-UHFFFAOYSA-N
XLogP1.18
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 91890569
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CID 91910584
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CID 91910600
CID 91910600
CID 91910625
CID 91910625
CID 91922494
CID 91922494
CID 124044461
CID 124044461
CID 124073223
CID 124073223
CID 137299440
CID 137299440
CID 91910613
CID 91910613
CID 91910696
CID 91910696

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910615) is 2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cn1nc2n(c1=O)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2.
What is the InChIKey of 2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is KUJOSHLTMXEYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-20-14(24)22-9-8-21(7-6-12(22)19-20)13(23)10-2-4-11(5-3-10)25-15(16,17)18/h2-5H,6-9H2,1H3.
What are the key properties of 2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 356.30 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-(trifluoromethoxy)benzoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).