3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H22F3N5O3 — CID 118744420

IUPAC3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cncc(N2CCCn3nnc(COCC4CC4)c3C2)c1
InChIInChI=1S/C16H21N5O.C2HF3O2/c1-3-14(9-17-6-1)20-7-2-8-21-16(10-20)15(18-19-21)12-22-11-13-4-5-13;3-2(4,5)1(6)7/h1,3,6,9,13H,2,4-5,7-8,10-12H2;(H,6,7)
InChIKeyOHYNGGCZRXENAE-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.64
Rot. Bonds5

About 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118744420) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118744420
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cncc(N2CCCn3nnc(COCC4CC4)c3C2)c1
InChIInChI=1S/C16H21N5O.C2HF3O2/c1-3-14(9-17-6-1)20-7-2-8-21-16(10-20)15(18-19-21)12-22-11-13-4-5-13;3-2(4,5)1(6)7/h1,3,6,9,13H,2,4-5,7-8,10-12H2;(H,6,7)
InChIKeyOHYNGGCZRXENAE-UHFFFAOYSA-N
XLogP2.64
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(Cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97381504
3-(Cyclopropylmethoxymethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97381505
3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97405205
[3-(2-Hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742760
N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 118745166
7-(Cyclopropylmethoxymethyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745244
3-(Cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746721
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746801
1-(oxan-4-yl)-N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746804
2-(5-Fluoro-2-pyridinyl)-1-[3-(prop-2-enoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 131682048
4-[3-[[4-(Methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-methylpyridine;2,2,2-trifluoroacetic acid
CID 154887814
4-[[4-(Methoxymethyl)triazol-1-yl]methyl]-1-[(1-methylpyrrol-2-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154891863

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118744420) is 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cncc(N2CCCn3nnc(COCC4CC4)c3C2)c1.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is OHYNGGCZRXENAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.C2HF3O2/c1-3-14(9-17-6-1)20-7-2-8-21-16(10-20)15(18-19-21)12-22-11-13-4-5-13;3-2(4,5)1(6)7/h1,3,6,9,13H,2,4-5,7-8,10-12H2;(H,6,7).
What are the key properties of 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).