2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)

C39H76N12 — CID 158086166

IUPAC2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)
SMILESCC(C)CC(C)C.CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnnn1C(C)C.CC(C)c1cnnn1C(C)C
InChIInChI=1S/4C8H15N3.C7H16/c2*1-6(2)8-5-11(7(3)4)10-9-8;2*1-6(2)8-5-9-10-11(8)7(3)4;1-6(2)5-7(3)4/h4*5-7H,1-4H3;6-7H,5H2,1-4H3
InChIKeyFNNSXTZCRSZTNX-UHFFFAOYSA-N
MW713.12 g/mol
LogP10.62
Rot. Bonds10

About 2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)

2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole) (PubChem CID 158086166) has the molecular formula C39H76N12 and a molecular weight of 713.12 g/mol. Its IUPAC name is 2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole).

Molecular Properties

Compound Name2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)
PubChem CID158086166
Molecular FormulaC39H76N12
Molecular Weight713.12 g/mol
Exact Mass712.63
IUPAC Name2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)
SMILESCC(C)CC(C)C.CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnnn1C(C)C.CC(C)c1cnnn1C(C)C
InChIInChI=1S/4C8H15N3.C7H16/c2*1-6(2)8-5-11(7(3)4)10-9-8;2*1-6(2)8-5-9-10-11(8)7(3)4;1-6(2)5-7(3)4/h4*5-7H,1-4H3;6-7H,5H2,1-4H3
InChIKeyFNNSXTZCRSZTNX-UHFFFAOYSA-N
XLogP10.62
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.12
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1,5-di(propan-2-yl)triazole
CID 161103432
(1S)-1-(1-propan-2-yltriazol-4-yl)ethanol
CID 124596958
1-(5-propan-2-yltriazol-1-yl)ethanethiol
CID 163802704
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,6-di(propan-2-yl)pyridazine;bis(1,4-di(propan-2-yl)triazole)
CID 163923227
1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium
CID 157157353
3,5-di(propan-2-yl)-3H-pyrazole;1,4-di(propan-2-yl)triazole
CID 165046807
1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 163991599
(4-propan-2-yltriazol-1-yl)methylphosphane
CID 59576295
1,6-di(propan-2-yl)pyrazolo[4,3-c]pyridazine
CID 176646226
2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol
CID 170966179
1-cyclopropyl-5-propan-2-yltriazole
CID 166500050
trimethyl-(1-propan-2-yltriazol-4-yl)silane
CID 140904244

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)?
The IUPAC name of 2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole) (CID 158086166) is 2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole).
What is the SMILES notation for 2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)?
The canonical SMILES for 2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole) is CC(C)CC(C)C.CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnnn1C(C)C.CC(C)c1cnnn1C(C)C.
What is the InChIKey of 2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)?
The InChIKey is FNNSXTZCRSZTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H15N3.C7H16/c2*1-6(2)8-5-11(7(3)4)10-9-8;2*1-6(2)8-5-9-10-11(8)7(3)4;1-6(2)5-7(3)4/h4*5-7H,1-4H3;6-7H,5H2,1-4H3.
What are the key properties of 2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)?
2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole) has a molecular weight of 713.12 g/mol, XLogP of 10.62, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole) is sourced from PubChem (CID 158086166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).