3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine

C14H16N6 — CID 70700865

IUPAC3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine
SMILESCc1cc(C)n(-c2nnc(-n3cc(C)cc3C)nn2)c1
InChIInChI=1S/C14H16N6/c1-9-5-11(3)19(7-9)13-15-17-14(18-16-13)20-8-10(2)6-12(20)4/h5-8H,1-4H3
InChIKeyMCBFBEQRHJQQBF-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.08
Rot. Bonds2

About 3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine

3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine (PubChem CID 70700865) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine
PubChem CID70700865
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine
SMILESCc1cc(C)n(-c2nnc(-n3cc(C)cc3C)nn2)c1
InChIInChI=1S/C14H16N6/c1-9-5-11(3)19(7-9)13-15-17-14(18-16-13)20-8-10(2)6-12(20)4/h5-8H,1-4H3
InChIKeyMCBFBEQRHJQQBF-UHFFFAOYSA-N
XLogP2.08
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine (CID 70700865) is 3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine is Cc1cc(C)n(-c2nnc(-n3cc(C)cc3C)nn2)c1.
What is the InChIKey of 3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine?
The InChIKey is MCBFBEQRHJQQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c1-9-5-11(3)19(7-9)13-15-17-14(18-16-13)20-8-10(2)6-12(20)4/h5-8H,1-4H3.
What are the key properties of 3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine?
3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine has a molecular weight of 268.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine is sourced from PubChem (CID 70700865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).