(3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C15H19N5 — CID 102797726

IUPAC(3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@@H]1CN(c2n[nH]c(C3Cc4ccccc43)n2)CCN1
InChIInChI=1S/C15H19N5/c1-10-9-20(7-6-16-10)15-17-14(18-19-15)13-8-11-4-2-3-5-12(11)13/h2-5,10,13,16H,6-9H2,1H3,(H,17,18,19)/t10-,13?/m1/s1
InChIKeyLXXRDOVVTSTIMS-VUUHIHSGSA-N
MW269.35 g/mol
LogP1.29
Rot. Bonds2

About (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

(3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797726) has the molecular formula C15H19N5 and a molecular weight of 269.35 g/mol. Its IUPAC name is (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797726
Molecular FormulaC15H19N5
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC Name(3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@@H]1CN(c2n[nH]c(C3Cc4ccccc43)n2)CCN1
InChIInChI=1S/C15H19N5/c1-10-9-20(7-6-16-10)15-17-14(18-19-15)13-8-11-4-2-3-5-12(11)13/h2-5,10,13,16H,6-9H2,1H3,(H,17,18,19)/t10-,13?/m1/s1
InChIKeyLXXRDOVVTSTIMS-VUUHIHSGSA-N
XLogP1.29
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794393
1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798713
(3R)-3-methyl-1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797603
(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797916
(3R)-3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797735
3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798424
(3R)-3-methyl-1-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797516
(3R)-3-methyl-1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797580
1-[5-(2,2-dimethylcyclopentyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107176924
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797858
1-[5-[methoxy(phenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798189

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797726) is (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is C[C@@H]1CN(c2n[nH]c(C3Cc4ccccc43)n2)CCN1.
What is the InChIKey of (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is LXXRDOVVTSTIMS-VUUHIHSGSA-N. The full InChI is InChI=1S/C15H19N5/c1-10-9-20(7-6-16-10)15-17-14(18-19-15)13-8-11-4-2-3-5-12(11)13/h2-5,10,13,16H,6-9H2,1H3,(H,17,18,19)/t10-,13?/m1/s1.
What are the key properties of (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 269.35 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).