3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C16H26N6O — CID 131694827

IUPAC3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOCc1nnc2n1CCN(Cc1cnn(C(C)C)c1)C(C)C2
InChIInChI=1S/C16H26N6O/c1-12(2)22-10-14(8-17-22)9-20-5-6-21-15(7-13(20)3)18-19-16(21)11-23-4/h8,10,12-13H,5-7,9,11H2,1-4H3
InChIKeyLQUZJKBZKKMWHS-UHFFFAOYSA-N
MW318.43 g/mol
LogP1.65
Rot. Bonds5

About 3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 131694827) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID131694827
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOCc1nnc2n1CCN(Cc1cnn(C(C)C)c1)C(C)C2
InChIInChI=1S/C16H26N6O/c1-12(2)22-10-14(8-17-22)9-20-5-6-21-15(7-13(20)3)18-19-16(21)11-23-4/h8,10,12-13H,5-7,9,11H2,1-4H3
InChIKeyLQUZJKBZKKMWHS-UHFFFAOYSA-N
XLogP1.65
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(1H-indol-4-ylmethyl)-3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 131695218
8-methyl-7-(pyridin-3-ylmethyl)-3-(pyridin-3-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 131694746
[(2S)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 103885805
4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 99834112
3,5-dimethyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazine
CID 104869499
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
3-(cyclobutylmethoxymethyl)-8-methyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 131695049
N-(2-methoxyethyl)-2-[8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]acetamide
CID 131647888
(3R,4R)-3-methoxy-4-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine
CID 124620281
2-(cyclohexen-1-yl)-1-[3-(methoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 131694735
3-(methoxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-amine
CID 82413277
2-cyclopropyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 115623017

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 131694827) is 3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is COCc1nnc2n1CCN(Cc1cnn(C(C)C)c1)C(C)C2.
What is the InChIKey of 3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is LQUZJKBZKKMWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c1-12(2)22-10-14(8-17-22)9-20-5-6-21-15(7-13(20)3)18-19-16(21)11-23-4/h8,10,12-13H,5-7,9,11H2,1-4H3.
What are the key properties of 3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 318.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-8-methyl-7-[(1-propan-2-ylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 131694827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).