1,4-bis(2,4,4-trimethylpentan-2-yl)triazole

C18H35N3 — CID 123345375

IUPAC1,4-bis(2,4,4-trimethylpentan-2-yl)triazole
SMILESCC(C)(C)CC(C)(C)c1cn(C(C)(C)CC(C)(C)C)nn1
InChIInChI=1S/C18H35N3/c1-15(2,3)12-17(7,8)14-11-21(20-19-14)18(9,10)13-16(4,5)6/h11H,12-13H2,1-10H3
InChIKeyGZGRAFZAIMORED-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.16
Rot. Bonds4

About 1,4-bis(2,4,4-trimethylpentan-2-yl)triazole

1,4-bis(2,4,4-trimethylpentan-2-yl)triazole (PubChem CID 123345375) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is 1,4-bis(2,4,4-trimethylpentan-2-yl)triazole.

Molecular Properties

Compound Name1,4-bis(2,4,4-trimethylpentan-2-yl)triazole
PubChem CID123345375
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name1,4-bis(2,4,4-trimethylpentan-2-yl)triazole
SMILESCC(C)(C)CC(C)(C)c1cn(C(C)(C)CC(C)(C)C)nn1
InChIInChI=1S/C18H35N3/c1-15(2,3)12-17(7,8)14-11-21(20-19-14)18(9,10)13-16(4,5)6/h11H,12-13H2,1-10H3
InChIKeyGZGRAFZAIMORED-UHFFFAOYSA-N
XLogP5.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,4,4-trimethylpentan-2-yl)triazole?
The IUPAC name of 1,4-bis(2,4,4-trimethylpentan-2-yl)triazole (CID 123345375) is 1,4-bis(2,4,4-trimethylpentan-2-yl)triazole.
What is the SMILES notation for 1,4-bis(2,4,4-trimethylpentan-2-yl)triazole?
The canonical SMILES for 1,4-bis(2,4,4-trimethylpentan-2-yl)triazole is CC(C)(C)CC(C)(C)c1cn(C(C)(C)CC(C)(C)C)nn1.
What is the InChIKey of 1,4-bis(2,4,4-trimethylpentan-2-yl)triazole?
The InChIKey is GZGRAFZAIMORED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-15(2,3)12-17(7,8)14-11-21(20-19-14)18(9,10)13-16(4,5)6/h11H,12-13H2,1-10H3.
What are the key properties of 1,4-bis(2,4,4-trimethylpentan-2-yl)triazole?
1,4-bis(2,4,4-trimethylpentan-2-yl)triazole has a molecular weight of 293.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,4,4-trimethylpentan-2-yl)triazole is sourced from PubChem (CID 123345375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).