8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C16H21F3N6O2 — CID 155863110

IUPAC8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnn(Cc2nnc3n2CCCN(CC2CC2)C3)c1
InChIInChI=1S/C14H20N6.C2HF3O2/c1-5-15-19(7-1)11-14-17-16-13-10-18(9-12-3-4-12)6-2-8-20(13)14;3-2(4,5)1(6)7/h1,5,7,12H,2-4,6,8-11H2;(H,6,7)
InChIKeyBXHVOJLGXYMSOO-UHFFFAOYSA-N
MW386.38 g/mol
LogP1.77
Rot. Bonds4

About 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155863110) has the molecular formula C16H21F3N6O2 and a molecular weight of 386.38 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155863110
Molecular FormulaC16H21F3N6O2
Molecular Weight386.38 g/mol
Exact Mass386.17
IUPAC Name8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnn(Cc2nnc3n2CCCN(CC2CC2)C3)c1
InChIInChI=1S/C14H20N6.C2HF3O2/c1-5-15-19(7-1)11-14-17-16-13-10-18(9-12-3-4-12)6-2-8-20(13)14;3-2(4,5)1(6)7/h1,5,7,12H,2-4,6,8-11H2;(H,6,7)
InChIKeyBXHVOJLGXYMSOO-UHFFFAOYSA-N
XLogP1.77
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 118744470
8-(Oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745491
6-(Ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155823893
6-(Cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832789
8-[(1-Methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155832963
N-methyl-N-[[7-[(1-methylpyrazol-4-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 155846300
N-methyl-N-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155853382
8-[(1-Methylpyrazol-4-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155853714
8-(Cyclopropylmethyl)-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155857193
2-Cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155857446
6-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155860947
N-ethyl-N-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155865650

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155863110) is 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnn(Cc2nnc3n2CCCN(CC2CC2)C3)c1.
What is the InChIKey of 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is BXHVOJLGXYMSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6.C2HF3O2/c1-5-15-19(7-1)11-14-17-16-13-10-18(9-12-3-4-12)6-2-8-20(13)14;3-2(4,5)1(6)7/h1,5,7,12H,2-4,6,8-11H2;(H,6,7).
What are the key properties of 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 386.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).