1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone

C20H24N8O — CID 137339065

IUPAC1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCCC(c2ncnn2-c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C20H24N8O/c29-19(12-27-14-22-24-25-27)26-9-2-5-16(8-10-26)20-21-13-23-28(20)18-7-6-15-3-1-4-17(15)11-18/h6-7,11,13-14,16H,1-5,8-10,12H2
InChIKeySAGQVVGSJLMOEU-UHFFFAOYSA-N
MW392.47 g/mol
LogP1.54
Rot. Bonds4

About 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 137339065) has the molecular formula C20H24N8O and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID137339065
Molecular FormulaC20H24N8O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCCC(c2ncnn2-c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C20H24N8O/c29-19(12-27-14-22-24-25-27)26-9-2-5-16(8-10-26)20-21-13-23-28(20)18-7-6-15-3-1-4-17(15)11-18/h6-7,11,13-14,16H,1-5,8-10,12H2
InChIKeySAGQVVGSJLMOEU-UHFFFAOYSA-N
XLogP1.54
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone (CID 137339065) is 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1CCCC(c2ncnn2-c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is SAGQVVGSJLMOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O/c29-19(12-27-14-22-24-25-27)26-9-2-5-16(8-10-26)20-21-13-23-28(20)18-7-6-15-3-1-4-17(15)11-18/h6-7,11,13-14,16H,1-5,8-10,12H2.
What are the key properties of 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 392.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]azepan-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 137339065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).