2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium — IUPAC name, SMILES, InChIKey & properties

Name: 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium

2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium (PubChem CID 159363852) has the molecular formula C99H160FN16O2S2+ and a molecular weight of 1689.61 g/mol. Its IUPAC name is 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium.

Molecular Properties

Compound Name	2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium
PubChem CID	159363852
Molecular Formula	C99H160FN16O2S2+
Molecular Weight	1689.61 g/mol
Exact Mass	1688.23
IUPAC Name	2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium
SMILES	CC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccc(C#N)n1C(C)C.CC(C)c1ccnc(C(C)C)c1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnnc(C(C)C)c1.CC(C)c1coc(C(C)C)n1.CC(C)c1nc(F)c(C(C)C)s1.CC(C)c1nc2cccc(C(C)C)c2s1.CC1C=C(C(C)C)[N+](C(C)C)=N1
InChI	InChI=1S/C13H17NS.C11H16N2.C11H17N.C10H19N2.C10H16N2.C9H14FNS.C9H16N2.2C9H15NO.C8H15N3/c1-8(2)10-6-5-7-11-12(10)15-13(14-11)9(3)4;1-8(2)11-6-5-10(7-12)13(11)9(3)4;1-8(2)10-5-6-12-11(7-10)9(3)4;1-7(2)10-6-9(5)11-12(10)8(3)4;1-7(2)9-5-10(8(3)4)12-11-6-9;1-5(2)7-8(10)11-9(12-7)6(3)4;1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11-9(10-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8/h5-9H,1-4H3;5-6,8-9H,1-4H3;5-9H,1-4H3;6-9H,1-5H3;5-8H,1-4H3;5-6H,1-4H3;5-7H,1-4H3,(H,10,11);3*5-7H,1-4H3/q;;;+1;;;;;;
InChIKey	KZZYVRBHIVKBFA-UHFFFAOYSA-N
XLogP	30.47
TPSA	219.99 Å²
H-Bond Donors	1
H-Bond Acceptors	18
Rotatable Bonds	20
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.61
LogP ≤ 5	30.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium?

The IUPAC name of 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium (CID 159363852) is 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium.

What is the SMILES notation for 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium?

The canonical SMILES for 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium is CC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccc(C#N)n1C(C)C.CC(C)c1ccnc(C(C)C)c1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnnc(C(C)C)c1.CC(C)c1coc(C(C)C)n1.CC(C)c1nc(F)c(C(C)C)s1.CC(C)c1nc2cccc(C(C)C)c2s1.CC1C=C(C(C)C)[N+](C(C)C)=N1.

What is the InChIKey of 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium?

The InChIKey is KZZYVRBHIVKBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS.C11H16N2.C11H17N.C10H19N2.C10H16N2.C9H14FNS.C9H16N2.2C9H15NO.C8H15N3/c1-8(2)10-6-5-7-11-12(10)15-13(14-11)9(3)4;1-8(2)11-6-5-10(7-12)13(11)9(3)4;1-8(2)10-5-6-12-11(7-10)9(3)4;1-7(2)10-6-9(5)11-12(10)8(3)4;1-7(2)9-5-10(8(3)4)12-11-6-9;1-5(2)7-8(10)11-9(12-7)6(3)4;1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11-9(10-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8/h5-9H,1-4H3;5-6,8-9H,1-4H3;5-9H,1-4H3;6-9H,1-5H3;5-8H,1-4H3;5-6H,1-4H3;5-7H,1-4H3,(H,10,11);3*5-7H,1-4H3/q;;;+1;;;;;;.

What are the key properties of 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium?

Where does this data come from?

All data for 2,7-di(propan-2-yl)-1,3-benzothiazole;2,4-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyrrole-2-carbonitrile;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)-3H-pyrazol-1-ium is sourced from PubChem (CID 159363852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).