7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C20H17F3N6O — CID 18613438

IUPAC7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cnnc3)c1)=N2
InChIInChI=1S/C20H17F3N6O/c1-28(2)18-8-17-16(7-14(18)20(21,22)23)27-19(30)9-15(26-17)12-4-3-5-13(6-12)29-10-24-25-11-29/h3-8,10-11H,9H2,1-2H3,(H,27,30)
InChIKeyZEPGJDIJDUJBQU-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.82
Rot. Bonds3

About 7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18613438) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18613438
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cnnc3)c1)=N2
InChIInChI=1S/C20H17F3N6O/c1-28(2)18-8-17-16(7-14(18)20(21,22)23)27-19(30)9-15(26-17)12-4-3-5-13(6-12)29-10-24-25-11-29/h3-8,10-11H,9H2,1-2H3,(H,27,30)
InChIKeyZEPGJDIJDUJBQU-UHFFFAOYSA-N
XLogP3.82
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18613438) is 7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cnnc3)c1)=N2.
What is the InChIKey of 7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is ZEPGJDIJDUJBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-28(2)18-8-17-16(7-14(18)20(21,22)23)27-19(30)9-15(26-17)12-4-3-5-13(6-12)29-10-24-25-11-29/h3-8,10-11H,9H2,1-2H3,(H,27,30).
What are the key properties of 7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 414.39 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18613438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).