5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole

C120H149N21S — CID 162170160

IUPAC5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole
SMILESCC(C)C#Cc1cn[nH]c1.CC(C)C#Cc1cnc[nH]1.CC(C)C#Cc1cncn1C.CC(C)C#Cc1cncnc1.CC(C)C#Cc1cnn(C)c1.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2nn(C)cc2c1.CC1=Nc2cc(C(C)C)ccc2C1.CC1=Nc2cc(C(C)C)ccc2C1.Cc1ncc(C#CC(C)C)cn1
InChIInChI=1S/2C12H15N.3C11H14N2.C10H12N2.C10H11NS.2C9H12N2.C9H10N2.2C8H10N2/c2*1-8(2)10-4-5-11-6-9(3)13-12(11)7-10;1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;2*1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-8(2)4-5-10-6-11-9(3)12-7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)4-5-9-6-10-7-11(9)3;1-8(2)4-5-9-6-10-11(3)7-9;1-8(2)3-4-9-5-10-7-11-6-9;1-7(2)3-4-8-5-9-6-10-8;1-7(2)3-4-8-5-9-10-6-8/h2*4-5,7-8H,6H2,1-3H3;3*4-8H,1-3H3;6-8H,1-3H3;3-7H,1-2H3;2*6-8H,1-3H3;5-8H,1-2H3;2*5-7H,1-2H3,(H,9,10)
InChIKeyZNRJQJAYITVNFC-UHFFFAOYSA-N
MW1917.73 g/mol
LogP27.39
Rot. Bonds6

About 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole

5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole (PubChem CID 162170160) has the molecular formula C120H149N21S and a molecular weight of 1917.73 g/mol. Its IUPAC name is 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole
PubChem CID162170160
Molecular FormulaC120H149N21S
Molecular Weight1917.73 g/mol
Exact Mass1916.20
IUPAC Name5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole
SMILESCC(C)C#Cc1cn[nH]c1.CC(C)C#Cc1cnc[nH]1.CC(C)C#Cc1cncn1C.CC(C)C#Cc1cncnc1.CC(C)C#Cc1cnn(C)c1.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2nn(C)cc2c1.CC1=Nc2cc(C(C)C)ccc2C1.CC1=Nc2cc(C(C)C)ccc2C1.Cc1ncc(C#CC(C)C)cn1
InChIInChI=1S/2C12H15N.3C11H14N2.C10H12N2.C10H11NS.2C9H12N2.C9H10N2.2C8H10N2/c2*1-8(2)10-4-5-11-6-9(3)13-12(11)7-10;1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;2*1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-8(2)4-5-10-6-11-9(3)12-7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)4-5-9-6-10-7-11(9)3;1-8(2)4-5-9-6-10-11(3)7-9;1-8(2)3-4-9-5-10-7-11-6-9;1-7(2)3-4-8-5-9-6-10-8;1-7(2)3-4-8-5-9-10-6-8/h2*4-5,7-8H,6H2,1-3H3;3*4-8H,1-3H3;6-8H,1-3H3;3-7H,1-2H3;2*6-8H,1-3H3;5-8H,1-2H3;2*5-7H,1-2H3,(H,9,10)
InChIKeyZNRJQJAYITVNFC-UHFFFAOYSA-N
XLogP27.39
TPSA235.63 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.73
LogP ≤ 527.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole (CID 162170160) is 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole is CC(C)C#Cc1cn[nH]c1.CC(C)C#Cc1cnc[nH]1.CC(C)C#Cc1cncn1C.CC(C)C#Cc1cncnc1.CC(C)C#Cc1cnn(C)c1.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2c(cnn2C)c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2nn(C)cc2c1.CC1=Nc2cc(C(C)C)ccc2C1.CC1=Nc2cc(C(C)C)ccc2C1.Cc1ncc(C#CC(C)C)cn1.
What is the InChIKey of 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole?
The InChIKey is ZNRJQJAYITVNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15N.3C11H14N2.C10H12N2.C10H11NS.2C9H12N2.C9H10N2.2C8H10N2/c2*1-8(2)10-4-5-11-6-9(3)13-12(11)7-10;1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;2*1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-8(2)4-5-10-6-11-9(3)12-7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)4-5-9-6-10-7-11(9)3;1-8(2)4-5-9-6-10-11(3)7-9;1-8(2)3-4-9-5-10-7-11-6-9;1-7(2)3-4-8-5-9-6-10-8;1-7(2)3-4-8-5-9-10-6-8/h2*4-5,7-8H,6H2,1-3H3;3*4-8H,1-3H3;6-8H,1-3H3;3-7H,1-2H3;2*6-8H,1-3H3;5-8H,1-2H3;2*5-7H,1-2H3,(H,9,10).
What are the key properties of 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole?
5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole has a molecular weight of 1917.73 g/mol, XLogP of 27.39, 6 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-1-ynyl)-1H-imidazole;4-(3-methylbut-1-ynyl)-1H-pyrazole;5-(3-methylbut-1-ynyl)pyrimidine;1-methyl-5-(3-methylbut-1-ynyl)imidazole;1-methyl-4-(3-methylbut-1-ynyl)pyrazole;2-methyl-5-(3-methylbut-1-ynyl)pyrimidine;bis(1-methyl-5-propan-2-ylindazole);2-methyl-5-propan-2-ylindazole;bis(2-methyl-6-propan-2-yl-3H-indole);6-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 162170160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).