1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole

C21H42N14 — CID 160932307

IUPAC1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole
SMILESC.C.C.C.C.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1nc[nH]n1.c1nc[nH]n1
InChIInChI=1S/C4H5N.2C3H4N2.3C2H3N3.5CH4/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;1-2-4-5-3-1;;;;;/h1-5H;2*1-3H,(H,4,5);3*1-2H,(H,3,4,5);5*1H4
InChIKeySTKRCCPXYBXIAN-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.43
Rot. Bonds

About 1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole

1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole (PubChem CID 160932307) has the molecular formula C21H42N14 and a molecular weight of 490.67 g/mol. Its IUPAC name is 1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole.

Molecular Properties

Compound Name1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole
PubChem CID160932307
Molecular FormulaC21H42N14
Molecular Weight490.67 g/mol
Exact Mass490.37
IUPAC Name1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole
SMILESC.C.C.C.C.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1nc[nH]n1.c1nc[nH]n1
InChIInChI=1S/C4H5N.2C3H4N2.3C2H3N3.5CH4/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;1-2-4-5-3-1;;;;;/h1-5H;2*1-3H,(H,4,5);3*1-2H,(H,3,4,5);5*1H4
InChIKeySTKRCCPXYBXIAN-UHFFFAOYSA-N
XLogP4.43
TPSA197.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 54.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole?
The IUPAC name of 1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole (CID 160932307) is 1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole.
What is the SMILES notation for 1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole?
The canonical SMILES for 1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole is C.C.C.C.C.c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1nc[nH]n1.c1nc[nH]n1.
What is the InChIKey of 1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole?
The InChIKey is STKRCCPXYBXIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.2C3H4N2.3C2H3N3.5CH4/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;1-2-4-5-3-1;;;;;/h1-5H;2*1-3H,(H,4,5);3*1-2H,(H,3,4,5);5*1H4.
What are the key properties of 1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole?
1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole has a molecular weight of 490.67 g/mol, XLogP of 4.43, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole is sourced from PubChem (CID 160932307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).