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

C18H28N6O — CID 131695049

IUPAC3-(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
SMILESCc1cc(CN2CCn3c(COCC4CCC4)nnc3CC2C)n[nH]1
InChIInChI=1S/C18H28N6O/c1-13-8-16(20-19-13)10-23-6-7-24-17(9-14(23)2)21-22-18(24)12-25-11-15-4-3-5-15/h8,14-15H,3-7,9-12H2,1-2H3,(H,19,20)
InChIKeyBQSFWKRPHJMTOM-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.07
Rot. Bonds6

About 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

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 (PubChem CID 131695049) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID131695049
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name3-(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
SMILESCc1cc(CN2CCn3c(COCC4CCC4)nnc3CC2C)n[nH]1
InChIInChI=1S/C18H28N6O/c1-13-8-16(20-19-13)10-23-6-7-24-17(9-14(23)2)21-22-18(24)12-25-11-15-4-3-5-15/h8,14-15H,3-7,9-12H2,1-2H3,(H,19,20)
InChIKeyBQSFWKRPHJMTOM-UHFFFAOYSA-N
XLogP2.07
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[3-(cyclobutylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone
CID 131694574
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
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
5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 126990232
5-(cyclobutylmethoxymethyl)-1H-pyrazole-3-carboxylic acid
CID 95732657
(3R)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-3-amine
CID 95935060
ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 142930412
4-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-propylmorpholine
CID 50970056
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
[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxymethyl)cyclohexyl]methanamine
CID 107078207
[3,5-dimethyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2CCn3c(COCC4CCC4)nnc3CC2C)n[nH]1.
What is the InChIKey of 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?
The InChIKey is BQSFWKRPHJMTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-13-8-16(20-19-13)10-23-6-7-24-17(9-14(23)2)21-22-18(24)12-25-11-15-4-3-5-15/h8,14-15H,3-7,9-12H2,1-2H3,(H,19,20).
What are the key properties of 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?
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 has a molecular weight of 344.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131695049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).