3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

C18H24N4O2 — CID 51086669

IUPAC3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CN2CCCC2c2ccc3c(c2)OCCCO3)n1C
InChIInChI=1S/C18H24N4O2/c1-13-19-20-18(21(13)2)12-22-8-3-5-15(22)14-6-7-16-17(11-14)24-10-4-9-23-16/h6-7,11,15H,3-5,8-10,12H2,1-2H3
InChIKeyHQNWMAHTDDSFCM-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.62
Rot. Bonds3

About 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 51086669) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID51086669
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(CN2CCCC2c2ccc3c(c2)OCCCO3)n1C
InChIInChI=1S/C18H24N4O2/c1-13-19-20-18(21(13)2)12-22-8-3-5-15(22)14-6-7-16-17(11-14)24-10-4-9-23-16/h6-7,11,15H,3-5,8-10,12H2,1-2H3
InChIKeyHQNWMAHTDDSFCM-UHFFFAOYSA-N
XLogP2.62
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (CID 51086669) is 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(CN2CCCC2c2ccc3c(c2)OCCCO3)n1C.
What is the InChIKey of 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is HQNWMAHTDDSFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-19-20-18(21(13)2)12-22-8-3-5-15(22)14-6-7-16-17(11-14)24-10-4-9-23-16/h6-7,11,15H,3-5,8-10,12H2,1-2H3.
What are the key properties of 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 328.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 51086669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).