3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride

C9H17ClN4O — CID 163340773

IUPAC3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
SMILESCOCCc1nnc2n1CCNCC2.Cl
InChIInChI=1S/C9H16N4O.ClH/c1-14-7-3-9-12-11-8-2-4-10-5-6-13(8)9;/h10H,2-7H2,1H3;1H
InChIKeyNRHNXLXXHNYJLE-UHFFFAOYSA-N
MW232.71 g/mol
LogP0.03
Rot. Bonds3

About 3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride

3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride (PubChem CID 163340773) has the molecular formula C9H17ClN4O and a molecular weight of 232.71 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride.

Molecular Properties

Compound Name3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
PubChem CID163340773
Molecular FormulaC9H17ClN4O
Molecular Weight232.71 g/mol
Exact Mass232.11
IUPAC Name3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
SMILESCOCCc1nnc2n1CCNCC2.Cl
InChIInChI=1S/C9H16N4O.ClH/c1-14-7-3-9-12-11-8-2-4-10-5-6-13(8)9;/h10H,2-7H2,1H3;1H
InChIKeyNRHNXLXXHNYJLE-UHFFFAOYSA-N
XLogP0.03
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol
CID 165420775
3-(2-methoxyethyl)-6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117148233
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)morpholine
CID 163313897
8-ethyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 102791574
formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol
CID 166597904
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide
CID 118759606
3-propan-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 56717731
1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 118759795
3-(propoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 107940933
(3S)-1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)piperidine-3-carboxamide
CID 125177511
3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62585719
3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 62215549

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride?
The IUPAC name of 3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride (CID 163340773) is 3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride.
What is the SMILES notation for 3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride?
The canonical SMILES for 3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride is COCCc1nnc2n1CCNCC2.Cl.
What is the InChIKey of 3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride?
The InChIKey is NRHNXLXXHNYJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O.ClH/c1-14-7-3-9-12-11-8-2-4-10-5-6-13(8)9;/h10H,2-7H2,1H3;1H.
What are the key properties of 3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride?
3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride has a molecular weight of 232.71 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride is sourced from PubChem (CID 163340773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).