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1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole

C15H21N15 — CID 158220651

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1nc[nH]n1.c1nn[nH]n1
InChIInChI=1S/C4H5N.2C3H4N2.2C2H3N3.CH2N4/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1/h1-5H;2*1-3H,(H,4,5);2*1-2H,(H,3,4,5);1H,(H,2,3,4,5)
InChIKeyGDEWBSRSHGFQRJ-UHFFFAOYSA-N
MW411.44 g/mol
LogP0.64
Rot. Bonds

About 1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole

1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole (PubChem CID 158220651) has the molecular formula C15H21N15 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

Compound Name1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole
PubChem CID158220651
Molecular FormulaC15H21N15
Molecular Weight411.44 g/mol
Exact Mass411.21
IUPAC Name1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1nc[nH]n1.c1nn[nH]n1
InChIInChI=1S/C4H5N.2C3H4N2.2C2H3N3.CH2N4/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1/h1-5H;2*1-3H,(H,4,5);2*1-2H,(H,3,4,5);1H,(H,2,3,4,5)
InChIKeyGDEWBSRSHGFQRJ-UHFFFAOYSA-N
XLogP0.64
TPSA210.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 50.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole?
The IUPAC name of 1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole (CID 158220651) is 1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole.
What is the SMILES notation for 1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole?
The canonical SMILES for 1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole is c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1nc[nH]n1.c1nn[nH]n1.
What is the InChIKey of 1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole?
The InChIKey is GDEWBSRSHGFQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.2C3H4N2.2C2H3N3.CH2N4/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1/h1-5H;2*1-3H,(H,4,5);2*1-2H,(H,3,4,5);1H,(H,2,3,4,5).
What are the key properties of 1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole?
1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole has a molecular weight of 411.44 g/mol, XLogP of 0.64, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 158220651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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