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

C61H117N15S4 — CID 159409027

IUPAC1H-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
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nncs1.c1c[nH]cn1.c1cc[nH]c1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnsc1.c1cscn1.c1nc[nH]n1
InChIInChI=1S/C5H8N2S.C4H5N.C4H4S.8C4H10.2C3H4N2.2C3H3NS.2C2H3N3/c1-4(2)5-7-6-3-8-5;2*1-2-4-5-3-1;8*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1/h3-4H,1-2H3;1-5H;1-4H;8*4H,1-3H3;2*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5)
InChIKeyLOIJPQWUYJLTIJ-UHFFFAOYSA-N
MW1188.98 g/mol
LogP20.44
Rot. Bonds1

About 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

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 (PubChem CID 159409027) has the molecular formula C61H117N15S4 and a molecular weight of 1188.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1H-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
PubChem CID159409027
Molecular FormulaC61H117N15S4
Molecular Weight1188.98 g/mol
Exact Mass1187.85
IUPAC Name1H-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
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nncs1.c1c[nH]cn1.c1cc[nH]c1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnsc1.c1cscn1.c1nc[nH]n1
InChIInChI=1S/C5H8N2S.C4H5N.C4H4S.8C4H10.2C3H4N2.2C3H3NS.2C2H3N3/c1-4(2)5-7-6-3-8-5;2*1-2-4-5-3-1;8*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1/h3-4H,1-2H3;1-5H;1-4H;8*4H,1-3H3;2*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5)
InChIKeyLOIJPQWUYJLTIJ-UHFFFAOYSA-N
XLogP20.44
TPSA207.85 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.98
LogP ≤ 520.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

2-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)triazol-2-yl]-1,3-thiazole
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
1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole
CID 141294157
4-[5-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-2-yl]thiadiazole
CID 141328720
2-methyl-1H-imidazole;5-methyl-1H-imidazole;1-methylpyrazole;5-methyl-1H-pyrazole;1-methyltetrazole;2-methyltetrazole;5-methyl-2H-tetrazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-2H-triazole;5-methyl-1H-1,2,4-triazole
CID 157074534
1H-imidazole;1H-pyrazole;1H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157730955
2-methyl-1H-imidazole;5-methyl-1H-imidazole;1-methylpyrazole;5-methyl-1H-pyrazole;1-methyltetrazole;2-methyltetrazole;5-methyl-2H-tetrazole;3-methyl-1,2,4-thiadiazole;5-methyl-1,2,4-thiadiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-2H-triazole;5-methyl-1H-1,2,4-triazole
CID 157936459
6-(methylamino)-1H-pyrimidin-2-one;bis(N-methyl-1H-imidazol-2-amine);N-methyl-1H-imidazol-5-amine;N-methyl-1H-pyrrol-3-amine;N-methyl-1,2,4-thiadiazol-5-amine;N-methyl-1,3,4-thiadiazol-2-amine;N-methyl-1,3-thiazol-2-amine;N-methyl-1,3-thiazol-5-amine
CID 159408999
2-methyl-1H-imidazole;4-methyl-2H-imidazole;5-methyl-1H-imidazole;1-methylpyrazole;5-methyl-2H-pyrrole;1-methyltetrazole;2-methyltetrazole;5-methyl-2H-tetrazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;2-methyltriazole;5-methyl-1H-1,2,4-triazole
CID 159494040
1H-imidazole;heptakis(2-methylpropane);1H-pyrazole;1H-pyrrole;1,2,5-thiadiazole;1H-1,2,4-triazole;bis(2H-triazole)
CID 160156122
2-methyl-1H-imidazole;5-methyl-1H-imidazole;1-methylpyrazole;5-methyl-1H-pyrazole;1-methyltetrazole;2-methyltetrazole;5-methyl-2H-tetrazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-2H-triazole;5-methyl-1H-1,2,4-triazole
CID 160219348
1H-imidazole;methane;1H-pyrazole;1H-pyrrole;thiadiazole;1H-1,2,4-triazole;2H-triazole
CID 160326097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 159409027) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nncs1.c1c[nH]cn1.c1cc[nH]c1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnsc1.c1cscn1.c1nc[nH]n1.
What is the InChIKey of 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?
The InChIKey is LOIJPQWUYJLTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S.C4H5N.C4H4S.8C4H10.2C3H4N2.2C3H3NS.2C2H3N3/c1-4(2)5-7-6-3-8-5;2*1-2-4-5-3-1;8*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1/h3-4H,1-2H3;1-5H;1-4H;8*4H,1-3H3;2*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5).
What are the key properties of 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?
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 has a molecular weight of 1188.98 g/mol, XLogP of 20.44, 1 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159409027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).