5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole

C43H71N9S2 — CID 165018153

IUPAC5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1.CC(C)(C)c1ncn[nH]1
InChIInChI=1S/2C8H13N.C7H12N2.2C7H11NS.C6H11N3/c1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-4-8-9-5/h4,6H,5H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;4H,1-3H3,(H,7,8,9)
InChIKeyKTEGYZDOEFJRGW-UHFFFAOYSA-N
MW778.24 g/mol
LogP11.78
Rot. Bonds

About 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole

5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole (PubChem CID 165018153) has the molecular formula C43H71N9S2 and a molecular weight of 778.24 g/mol. Its IUPAC name is 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole
PubChem CID165018153
Molecular FormulaC43H71N9S2
Molecular Weight778.24 g/mol
Exact Mass777.53
IUPAC Name5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1.CC(C)(C)c1ncn[nH]1
InChIInChI=1S/2C8H13N.C7H12N2.2C7H11NS.C6H11N3/c1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-4-8-9-5/h4,6H,5H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;4H,1-3H3,(H,7,8,9)
InChIKeyKTEGYZDOEFJRGW-UHFFFAOYSA-N
XLogP11.78
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.24
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole with MolForge

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Launch Full Analysis

Related Compounds

2-[11-(1H-imidazol-5-yl)-2,4,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-4-yl]-1,3-thiazole
CID 155239287
2-[11-(1H-imidazol-5-yl)-2,3,5,8,11-pentamethyl-8-(1,3-thiazol-4-yl)-5-(1,3-thiazol-5-yl)-2-(1H-1,2,4-triazol-5-yl)dodecan-3-yl]-1,3-thiazole
CID 155239304
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
octakis(2-methylpropane);4-(2-methylpropyl)-2,3-dihydro-1H-triazole;2-(2-methylpropyl)-1,3-thiazole;4-(2-methylpropyl)-1,3-thiazole;5-(2-methylpropyl)-1,3-thiazole;1-(2-methylpropyl)-1,2,4-triazole;4-(2-methylpropyl)-2H-triazole;bis(5-(2-methylpropyl)-1H-1,2,4-triazole)
CID 157728123
ethane;2-propan-2-yl-1H-imidazole;bis(5-propan-2-yl-1H-imidazole);2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole
CID 157770273
2,2-dimethylpropane;(Z)-2-hydrazinyl-3-methylbut-1-en-1-amine;pentakis(2-methylpropane);propane;2-propan-2-yl-1H-imidazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole
CID 158402496
2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-3H-pyrazole;2-tert-butyl-1,3-thiazole;3-tert-butyl-1,2-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole
CID 158720561
2,5-dimethyl-1H-imidazole;2,5-dimethyl-1,3-thiazole;1,3-dimethyl-1,2,4-triazole;3,5-dimethyl-1H-1,2,4-triazole;3,5-dimethyl-3H-1,2,4-triazole
CID 158935594
heptakis(2-methylpropane);4-propan-2-yl-2,3-dihydro-1H-triazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;4-propan-2-yl-2H-triazole;bis(5-propan-2-yl-1H-1,2,4-triazole)
CID 159261719
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
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
bis(2,5-dimethyl-1H-imidazole);2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;3,5-dimethyl-1H-1,2,4-triazole
CID 160533929

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole (CID 165018153) is 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole is CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1.CC(C)(C)c1ncn[nH]1.
What is the InChIKey of 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole?
The InChIKey is KTEGYZDOEFJRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N.C7H12N2.2C7H11NS.C6H11N3/c1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-4-8-9-5/h4,6H,5H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;4H,1-3H3,(H,7,8,9).
What are the key properties of 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole?
5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole has a molecular weight of 778.24 g/mol, XLogP of 11.78, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 165018153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).