methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole

C49H60N20O — CID 160715957

IUPACmethane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole
SMILESC.C1=CCN=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.C1=NN=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1
InChIInChI=1S/C5H5N.3C4H4N2.5C4H5N.2C3H4N2.C3H3NO.C2H3N3.CH4/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;9*1-2-4-5-3-1;/h1-5H;3*1-4H;3*1,3-4H,2H2;2*1-3H,4H2;2-3H,1H2;1-2H,3H2;1-3H;1H,2H2;1H4
InChIKeyRSLZXHVRHRALNE-UHFFFAOYSA-N
MW945.16 g/mol
LogP9.85
Rot. Bonds

About methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole

methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole (PubChem CID 160715957) has the molecular formula C49H60N20O and a molecular weight of 945.16 g/mol. Its IUPAC name is methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole.

Molecular Properties

Compound Namemethane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole
PubChem CID160715957
Molecular FormulaC49H60N20O
Molecular Weight945.16 g/mol
Exact Mass944.53
IUPAC Namemethane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole
SMILESC.C1=CCN=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.C1=NN=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1
InChIInChI=1S/C5H5N.3C4H4N2.5C4H5N.2C3H4N2.C3H3NO.C2H3N3.CH4/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;9*1-2-4-5-3-1;/h1-5H;3*1-4H;3*1,3-4H,2H2;2*1-3H,4H2;2-3H,1H2;1-2H,3H2;1-3H;1H,2H2;1H4
InChIKeyRSLZXHVRHRALNE-UHFFFAOYSA-N
XLogP9.85
TPSA264.58 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.16
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole?
The IUPAC name of methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole (CID 160715957) is methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole.
What is the SMILES notation for methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole?
The canonical SMILES for methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole is C.C1=CCN=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.C1=NN=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1.
What is the InChIKey of methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole?
The InChIKey is RSLZXHVRHRALNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.5C4H5N.2C3H4N2.C3H3NO.C2H3N3.CH4/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;9*1-2-4-5-3-1;/h1-5H;3*1-4H;3*1,3-4H,2H2;2*1-3H,4H2;2-3H,1H2;1-2H,3H2;1-3H;1H,2H2;1H4.
What are the key properties of methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole?
methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole has a molecular weight of 945.16 g/mol, XLogP of 9.85, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);tris(3H-pyrrole);4H-triazole is sourced from PubChem (CID 160715957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).