3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine

C15H17ClN4 — CID 70578729

IUPAC3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine
SMILESClc1ccccc1-c1nnc(CC2CCCCC2)nn1
InChIInChI=1S/C15H17ClN4/c16-13-9-5-4-8-12(13)15-19-17-14(18-20-15)10-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyPDCKRPANTZKDBF-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.71
Rot. Bonds3

About 3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine

3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine (PubChem CID 70578729) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine
PubChem CID70578729
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine
SMILESClc1ccccc1-c1nnc(CC2CCCCC2)nn1
InChIInChI=1S/C15H17ClN4/c16-13-9-5-4-8-12(13)15-19-17-14(18-20-15)10-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyPDCKRPANTZKDBF-UHFFFAOYSA-N
XLogP3.71
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine?
The IUPAC name of 3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine (CID 70578729) is 3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine?
The canonical SMILES for 3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine is Clc1ccccc1-c1nnc(CC2CCCCC2)nn1.
What is the InChIKey of 3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine?
The InChIKey is PDCKRPANTZKDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c16-13-9-5-4-8-12(13)15-19-17-14(18-20-15)10-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2.
What are the key properties of 3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine?
3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine has a molecular weight of 288.78 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(cyclohexylmethyl)-1,2,4,5-tetrazine is sourced from PubChem (CID 70578729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).