3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine

C12H13FN4 — CID 169409373

IUPAC3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine
SMILESCc1ccc(-c2nnc(CCCF)nn2)cc1
InChIInChI=1S/C12H13FN4/c1-9-4-6-10(7-5-9)12-16-14-11(15-17-12)3-2-8-13/h4-7H,2-3,8H2,1H3
InChIKeyBJCFSZAXKCTQSO-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.14
Rot. Bonds4

About 3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine

3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine (PubChem CID 169409373) has the molecular formula C12H13FN4 and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine
PubChem CID169409373
Molecular FormulaC12H13FN4
Molecular Weight232.26 g/mol
Exact Mass232.11
IUPAC Name3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine
SMILESCc1ccc(-c2nnc(CCCF)nn2)cc1
InChIInChI=1S/C12H13FN4/c1-9-4-6-10(7-5-9)12-16-14-11(15-17-12)3-2-8-13/h4-7H,2-3,8H2,1H3
InChIKeyBJCFSZAXKCTQSO-UHFFFAOYSA-N
XLogP2.14
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diphenyl-s-tetrazine
CID 23263
5-(4-Methylphenyl)-1H-tetrazole
CID 285164
3-Phenyl-1,2,4,5-tetrazine
CID 298781
1,2,4,5-Tetrazine, 3,6-bis(4-methylphenyl)-
CID 576074
2H-Tetrazole, 2-ethyl-5-phenyl-
CID 14524424
3-Methyl-6-phenyl-1,2,4,5-tetrazine
CID 750329
2-Methyl-5-phenyl-2H-tetrazole
CID 329758
6-Phenyl-1,2,4,5-tetrazin-3-amine
CID 338835
(4-(6-Methyl-1,2,4,5-tetrazin-3-yl)phenyl)methanamine hydrochloride
CID 118239091
3-Phenyl-6-(trifluoromethyl)-1,2,4,5-tetrazine
CID 324576
3-(4-Fluorophenyl)-1,2,4,5-tetrazine
CID 12288265
3,6-Bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine
CID 13085045

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine?
The IUPAC name of 3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine (CID 169409373) is 3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine?
The canonical SMILES for 3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine is Cc1ccc(-c2nnc(CCCF)nn2)cc1.
What is the InChIKey of 3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine?
The InChIKey is BJCFSZAXKCTQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4/c1-9-4-6-10(7-5-9)12-16-14-11(15-17-12)3-2-8-13/h4-7H,2-3,8H2,1H3.
What are the key properties of 3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine?
3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine has a molecular weight of 232.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropyl)-6-(4-methylphenyl)-1,2,4,5-tetrazine is sourced from PubChem (CID 169409373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).