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

C16H21N13S — CID 161184803

IUPAC1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1csnn1.c1nc[nH]n1
InChIInChI=1S/C4H5N.2C3H4N2.2C2H3N3.C2H2N2S/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-2-5-4-3-1/h1-5H;2*1-3H,(H,4,5);2*1-2H,(H,3,4,5);1-2H
InChIKeyUSYGKVVQBRRTGO-UHFFFAOYSA-N
MW427.50 g/mol
LogP1.98
Rot. Bonds

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

1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole (PubChem CID 161184803) has the molecular formula C16H21N13S and a molecular weight of 427.50 g/mol. Its IUPAC name is 1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

Compound Name1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole
PubChem CID161184803
Molecular FormulaC16H21N13S
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1csnn1.c1nc[nH]n1
InChIInChI=1S/C4H5N.2C3H4N2.2C2H3N3.C2H2N2S/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-2-5-4-3-1/h1-5H;2*1-3H,(H,4,5);2*1-2H,(H,3,4,5);1-2H
InChIKeyUSYGKVVQBRRTGO-UHFFFAOYSA-N
XLogP1.98
TPSA182.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 69966674
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CID 141121534
2-[3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]-1,3-thiazole
CID 141121729
2-[1-(1H-imidazol-2-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)tetrazol-2-yl]-1,3-thiazole
CID 141121730
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1H-imidazole;octakis(2-methylpropane);2-propan-2-yl-1,3,4-thiadiazole;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
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4,5-dihydro-1H-imidazole;4,5-dihydro-1H-pyrazole;2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;imidazolidine;1H-pyrazole;1H-pyrrole
CID 159616117

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole?
The IUPAC name of 1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole (CID 161184803) is 1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole.
What is the SMILES notation for 1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole?
The canonical SMILES for 1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole is c1c[nH]cn1.c1cc[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1csnn1.c1nc[nH]n1.
What is the InChIKey of 1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole?
The InChIKey is USYGKVVQBRRTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.2C3H4N2.2C2H3N3.C2H2N2S/c1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-2-5-4-3-1/h1-5H;2*1-3H,(H,4,5);2*1-2H,(H,3,4,5);1-2H.
What are the key properties of 1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole?
1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole has a molecular weight of 427.50 g/mol, XLogP of 1.98, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 161184803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).