7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid

C16H21F3N6O3 — CID 118745215

IUPAC7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCc2nnc(COc3cncnc3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N6O.C2HF3O2/c1-11(2)19-4-3-13-17-18-14(20(13)6-5-19)9-21-12-7-15-10-16-8-12;3-2(4,5)1(6)7/h7-8,10-11H,3-6,9H2,1-2H3;(H,6,7)
InChIKeyXKQKKHVZMQCGIO-UHFFFAOYSA-N
MW402.38 g/mol
LogP1.55
Rot. Bonds4

About 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid

7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118745215) has the molecular formula C16H21F3N6O3 and a molecular weight of 402.38 g/mol. Its IUPAC name is 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118745215
Molecular FormulaC16H21F3N6O3
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC Name7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCc2nnc(COc3cncnc3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N6O.C2HF3O2/c1-11(2)19-4-3-13-17-18-14(20(13)6-5-19)9-21-12-7-15-10-16-8-12;3-2(4,5)1(6)7/h7-8,10-11H,3-6,9H2,1-2H3;(H,6,7)
InChIKeyXKQKKHVZMQCGIO-UHFFFAOYSA-N
XLogP1.55
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-(furan-2-ylmethyl)-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745226
3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155843801
7-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 171693929
1-(cyclopropylmethyl)-5-propan-2-yl-3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697336
7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155855357
(2R)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)propanoic acid
CID 107076457
2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746013
N,N-dimethyl-2-[[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746010
8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 131694585
N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841954
3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171694392
N,N-dimethyl-2-[[7-(6-methylpyridazin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methoxy]ethanamine;2,2,2-trifluoroacetic acid
CID 155841806

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118745215) is 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid is CC(C)N1CCc2nnc(COc3cncnc3)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is XKQKKHVZMQCGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O.C2HF3O2/c1-11(2)19-4-3-13-17-18-14(20(13)6-5-19)9-21-12-7-15-10-16-8-12;3-2(4,5)1(6)7/h7-8,10-11H,3-6,9H2,1-2H3;(H,6,7).
What are the key properties of 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 402.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).