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

C17H22N4O2 — CID 42238927

IUPAC7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)c1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C17H22N4O2/c1-12(2)17-19-18-16-5-6-20(7-8-21(16)17)10-13-3-4-14-15(9-13)23-11-22-14/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyVEFIFAHXIAPRQR-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.19
Rot. Bonds3

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

7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 42238927) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID42238927
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)c1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C17H22N4O2/c1-12(2)17-19-18-16-5-6-20(7-8-21(16)17)10-13-3-4-14-15(9-13)23-11-22-14/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyVEFIFAHXIAPRQR-UHFFFAOYSA-N
XLogP2.19
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 42238927) is 7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC(C)c1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is VEFIFAHXIAPRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(2)17-19-18-16-5-6-20(7-8-21(16)17)10-13-3-4-14-15(9-13)23-11-22-14/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of 7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 314.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 42238927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).