1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine

C16H20N4O2 — CID 72899493

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1nc(-c2ccc3c(c2)OCCO3)nc1N1CCCCC1
InChIInChI=1S/C16H20N4O2/c1-19-16(20-7-3-2-4-8-20)17-15(18-19)12-5-6-13-14(11-12)22-10-9-21-13/h5-6,11H,2-4,7-10H2,1H3
InChIKeyBRMIORVIXLQLLQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.24
Rot. Bonds2

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine

1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 72899493) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID72899493
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1nc(-c2ccc3c(c2)OCCO3)nc1N1CCCCC1
InChIInChI=1S/C16H20N4O2/c1-19-16(20-7-3-2-4-8-20)17-15(18-19)12-5-6-13-14(11-12)22-10-9-21-13/h5-6,11H,2-4,7-10H2,1H3
InChIKeyBRMIORVIXLQLLQ-UHFFFAOYSA-N
XLogP2.24
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine (CID 72899493) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine is Cn1nc(-c2ccc3c(c2)OCCO3)nc1N1CCCCC1.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is BRMIORVIXLQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-19-16(20-7-3-2-4-8-20)17-15(18-19)12-5-6-13-14(11-12)22-10-9-21-13/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine?
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 300.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72899493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).