4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone

C18H14F3N5O — CID 126786406

IUPAC4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N1Cc2cnnn2Cc2ccccc21
InChIInChI=1S/C18H14F3N5O/c1-11-14(6-7-16(23-11)18(19,20)21)17(27)25-10-13-8-22-24-26(13)9-12-4-2-3-5-15(12)25/h2-8H,9-10H2,1H3
InChIKeyHOEAPDKAMZYQGJ-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.21
Rot. Bonds1

About 4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone

4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 126786406) has the molecular formula C18H14F3N5O and a molecular weight of 373.34 g/mol. Its IUPAC name is 4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID126786406
Molecular FormulaC18H14F3N5O
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N1Cc2cnnn2Cc2ccccc21
InChIInChI=1S/C18H14F3N5O/c1-11-14(6-7-16(23-11)18(19,20)21)17(27)25-10-13-8-22-24-26(13)9-12-4-2-3-5-15(12)25/h2-8H,9-10H2,1H3
InChIKeyHOEAPDKAMZYQGJ-UHFFFAOYSA-N
XLogP3.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of 4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (CID 126786406) is 4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for 4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for 4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1nc(C(F)(F)F)ccc1C(=O)N1Cc2cnnn2Cc2ccccc21.
What is the InChIKey of 4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is HOEAPDKAMZYQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O/c1-11-14(6-7-16(23-11)18(19,20)21)17(27)25-10-13-8-22-24-26(13)9-12-4-2-3-5-15(12)25/h2-8H,9-10H2,1H3.
What are the key properties of 4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 373.34 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 126786406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).