6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine

C19H32N22OS — CID 162167794

IUPAC6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine
SMILESNCc1nnc(N)nn1.Nc1nnc(=O)[nH]n1.Nc1nnc(=S)[nH]n1.c1nc(N2CCCCC2)nnc1N1CCNCC1
InChIInChI=1S/C12H20N6.C3H6N6.C2H3N5O.C2H3N5S/c1-2-6-18(7-3-1)12-14-10-11(15-16-12)17-8-4-13-5-9-17;4-1-2-6-8-3(5)9-7-2;2*3-1-4-6-2(8)7-5-1/h10,13H,1-9H2;1,4H2,(H2,5,8,9);2*(H2,3,4,5)(H,6,7,8)
InChIKeyZNJFYQUUCSNHBE-UHFFFAOYSA-N
MW616.69 g/mol
LogP-3.77
Rot. Bonds3

About 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine

6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine (PubChem CID 162167794) has the molecular formula C19H32N22OS and a molecular weight of 616.69 g/mol. Its IUPAC name is 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine.

Molecular Properties

Compound Name6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine
PubChem CID162167794
Molecular FormulaC19H32N22OS
Molecular Weight616.69 g/mol
Exact Mass616.29
IUPAC Name6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine
SMILESNCc1nnc(N)nn1.Nc1nnc(=O)[nH]n1.Nc1nnc(=S)[nH]n1.c1nc(N2CCCCC2)nnc1N1CCNCC1
InChIInChI=1S/C12H20N6.C3H6N6.C2H3N5O.C2H3N5S/c1-2-6-18(7-3-1)12-14-10-11(15-16-12)17-8-4-13-5-9-17;4-1-2-6-8-3(5)9-7-2;2*3-1-4-6-2(8)7-5-1/h10,13H,1-9H2;1,4H2,(H2,5,8,9);2*(H2,3,4,5)(H,6,7,8)
InChIKeyZNJFYQUUCSNHBE-UHFFFAOYSA-N
XLogP-3.77
TPSA338.81 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 5-3.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine?
The IUPAC name of 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine (CID 162167794) is 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine.
What is the SMILES notation for 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine?
The canonical SMILES for 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine is NCc1nnc(N)nn1.Nc1nnc(=O)[nH]n1.Nc1nnc(=S)[nH]n1.c1nc(N2CCCCC2)nnc1N1CCNCC1.
What is the InChIKey of 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine?
The InChIKey is ZNJFYQUUCSNHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6.C3H6N6.C2H3N5O.C2H3N5S/c1-2-6-18(7-3-1)12-14-10-11(15-16-12)17-8-4-13-5-9-17;4-1-2-6-8-3(5)9-7-2;2*3-1-4-6-2(8)7-5-1/h10,13H,1-9H2;1,4H2,(H2,5,8,9);2*(H2,3,4,5)(H,6,7,8).
What are the key properties of 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine?
6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine has a molecular weight of 616.69 g/mol, XLogP of -3.77, 3 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-1,2,4,5-tetrazin-3-amine;3-amino-1H-1,2,4,5-tetrazine-6-thione;3-amino-1H-1,2,4,5-tetrazin-6-one;6-piperazin-1-yl-3-piperidin-1-yl-1,2,4-triazine is sourced from PubChem (CID 162167794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).