1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone

C14H14F3N5O — CID 138024297

IUPAC1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)n1)N1CCCn2nncc2C1
InChIInChI=1S/C14H14F3N5O/c15-14(16,17)12-4-1-3-10(19-12)7-13(23)21-5-2-6-22-11(9-21)8-18-20-22/h1,3-4,8H,2,5-7,9H2
InChIKeyVQRRIMZSSGVEQP-UHFFFAOYSA-N
MW325.29 g/mol
LogP1.67
Rot. Bonds2

About 1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone

1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 138024297) has the molecular formula C14H14F3N5O and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID138024297
Molecular FormulaC14H14F3N5O
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Name1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)n1)N1CCCn2nncc2C1
InChIInChI=1S/C14H14F3N5O/c15-14(16,17)12-4-1-3-10(19-12)7-13(23)21-5-2-6-22-11(9-21)8-18-20-22/h1,3-4,8H,2,5-7,9H2
InChIKeyVQRRIMZSSGVEQP-UHFFFAOYSA-N
XLogP1.67
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-pyridyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-[3-(trifluoromethyl)phenyl]-1-ethanone
CID 53165125
Ketone, (1,2,4-benzotriazin-3-yl)methyl 1-pyrrolidinyl
CID 54608
1-[(5-Pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
CID 97519572
1-[(5-Pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 118744415
4,4,4-trifluoro-N-methyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butanamide
CID 89884523
6-fluoro-3-[4-[(3-imino-2-pyridin-4-ylprop-1-enyl)iminomethyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5,5a,9a-tetrahydro-3H-1-benzazepin-2-one
CID 91515961
1-methyl-5-pyridin-2-yl-N-(trifluoromethyl)triazole-4-carboxamide
CID 118626202
1-[3-(4-Pyridin-2-yltriazol-1-yl)propyl]pyrrolidin-2-one
CID 44632119
1-Pyridin-2-yl-1-(triazol-1-yl)propan-2-one
CID 177856040
2,2-Difluoro-1-(4-pyrazol-1-ylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 75389333
2,2-difluoro-2-pyridin-2-yl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetamide
CID 91646754
4,10-Dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 126786406

Frequently Asked Questions

What is the IUPAC name of 1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone (CID 138024297) is 1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone is O=C(Cc1cccc(C(F)(F)F)n1)N1CCCn2nncc2C1.
What is the InChIKey of 1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is VQRRIMZSSGVEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O/c15-14(16,17)12-4-1-3-10(19-12)7-13(23)21-5-2-6-22-11(9-21)8-18-20-22/h1,3-4,8H,2,5-7,9H2.
What are the key properties of 1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 325.29 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 138024297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).