1-(4,4-dimethylpentyl)-1,2,4-triazole

C9H17N3 — CID 59119249

IUPAC1-(4,4-dimethylpentyl)-1,2,4-triazole
SMILESCC(C)(C)CCCn1cncn1
InChIInChI=1S/C9H17N3/c1-9(2,3)5-4-6-12-8-10-7-11-12/h7-8H,4-6H2,1-3H3
InChIKeyNWPYYXKXIFMJAP-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.10
Rot. Bonds3

About 1-(4,4-dimethylpentyl)-1,2,4-triazole

1-(4,4-dimethylpentyl)-1,2,4-triazole (PubChem CID 59119249) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-1,2,4-triazole
PubChem CID59119249
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-(4,4-dimethylpentyl)-1,2,4-triazole
SMILESCC(C)(C)CCCn1cncn1
InChIInChI=1S/C9H17N3/c1-9(2,3)5-4-6-12-8-10-7-11-12/h7-8H,4-6H2,1-3H3
InChIKeyNWPYYXKXIFMJAP-UHFFFAOYSA-N
XLogP2.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-1,2,4-triazole?
The IUPAC name of 1-(4,4-dimethylpentyl)-1,2,4-triazole (CID 59119249) is 1-(4,4-dimethylpentyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-1,2,4-triazole?
The canonical SMILES for 1-(4,4-dimethylpentyl)-1,2,4-triazole is CC(C)(C)CCCn1cncn1.
What is the InChIKey of 1-(4,4-dimethylpentyl)-1,2,4-triazole?
The InChIKey is NWPYYXKXIFMJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-9(2,3)5-4-6-12-8-10-7-11-12/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(4,4-dimethylpentyl)-1,2,4-triazole?
1-(4,4-dimethylpentyl)-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-1,2,4-triazole is sourced from PubChem (CID 59119249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).