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

C19H14F3N5O — CID 18548737

IUPAC7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cncn3)c1)=N2
InChIInChI=1S/C19H14F3N5O/c1-11-5-16-17(7-14(11)19(20,21)22)26-18(28)8-15(25-16)12-3-2-4-13(6-12)27-10-23-9-24-27/h2-7,9-10H,8H2,1H3,(H,26,28)
InChIKeyILOJIYYHDKPLLX-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.06
Rot. Bonds2

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

7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18548737) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18548737
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cncn3)c1)=N2
InChIInChI=1S/C19H14F3N5O/c1-11-5-16-17(7-14(11)19(20,21)22)26-18(28)8-15(25-16)12-3-2-4-13(6-12)27-10-23-9-24-27/h2-7,9-10H,8H2,1H3,(H,26,28)
InChIKeyILOJIYYHDKPLLX-UHFFFAOYSA-N
XLogP4.06
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 8097905
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CID 24686140
8-(4-Fluoro-phenylethynyl)-4-(3-tetrazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 9845127
8-(4-Fluoro-phenylethynyl)-4-(3-[1,2,4]triazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 9931956
4-(3-(1H-imidazol-1-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 18548739
4-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 2334526
2-(4-oxo-3H-phthalazin-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 16277976
7-Ethyl-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 44450479
4-(3-Imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 44450484
2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 9504912
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 53233722
4-(dimethylamino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 2335893

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18548737) is 7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cncn3)c1)=N2.
What is the InChIKey of 7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is ILOJIYYHDKPLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c1-11-5-16-17(7-14(11)19(20,21)22)26-18(28)8-15(25-16)12-3-2-4-13(6-12)27-10-23-9-24-27/h2-7,9-10H,8H2,1H3,(H,26,28).
What are the key properties of 7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 385.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[3-(1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18548737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).