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

C14H14ClFN4O2 — CID 91910617

IUPAC7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)c1ccc(F)cc1Cl)CC2
InChIInChI=1S/C14H14ClFN4O2/c1-18-14(22)20-7-6-19(5-4-12(20)17-18)13(21)10-3-2-9(16)8-11(10)15/h2-3,8H,4-7H2,1H3
InChIKeyZDCZPRVTXKECKH-UHFFFAOYSA-N
MW324.74 g/mol
LogP1.07
Rot. Bonds1

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

7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910617) has the molecular formula C14H14ClFN4O2 and a molecular weight of 324.74 g/mol. Its IUPAC name is 7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910617
Molecular FormulaC14H14ClFN4O2
Molecular Weight324.74 g/mol
Exact Mass324.08
IUPAC Name7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)c1ccc(F)cc1Cl)CC2
InChIInChI=1S/C14H14ClFN4O2/c1-18-14(22)20-7-6-19(5-4-12(20)17-18)13(21)10-3-2-9(16)8-11(10)15/h2-3,8H,4-7H2,1H3
InChIKeyZDCZPRVTXKECKH-UHFFFAOYSA-N
XLogP1.07
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910617) is 7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(2-chloro-4-fluorobenzoyl)-2-methyl-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(F)cc1Cl)CC2.
What is the InChIKey of 7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is ZDCZPRVTXKECKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O2/c1-18-14(22)20-7-6-19(5-4-12(20)17-18)13(21)10-3-2-9(16)8-11(10)15/h2-3,8H,4-7H2,1H3.
What are the key properties of 7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 324.74 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).