1-(4,4-dimethylpentyl)triazole

C9H17N3 — CID 20774150

IUPAC1-(4,4-dimethylpentyl)triazole
SMILESCC(C)(C)CCCn1ccnn1
InChIInChI=1S/C9H17N3/c1-9(2,3)5-4-7-12-8-6-10-11-12/h6,8H,4-5,7H2,1-3H3
InChIKeyVAGAECSMQRNKFY-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.10
Rot. Bonds3

About 1-(4,4-dimethylpentyl)triazole

1-(4,4-dimethylpentyl)triazole (PubChem CID 20774150) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)triazole.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)triazole
PubChem CID20774150
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-(4,4-dimethylpentyl)triazole
SMILESCC(C)(C)CCCn1ccnn1
InChIInChI=1S/C9H17N3/c1-9(2,3)5-4-7-12-8-6-10-11-12/h6,8H,4-5,7H2,1-3H3
InChIKeyVAGAECSMQRNKFY-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)triazole?
The IUPAC name of 1-(4,4-dimethylpentyl)triazole (CID 20774150) is 1-(4,4-dimethylpentyl)triazole.
What is the SMILES notation for 1-(4,4-dimethylpentyl)triazole?
The canonical SMILES for 1-(4,4-dimethylpentyl)triazole is CC(C)(C)CCCn1ccnn1.
What is the InChIKey of 1-(4,4-dimethylpentyl)triazole?
The InChIKey is VAGAECSMQRNKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-9(2,3)5-4-7-12-8-6-10-11-12/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 1-(4,4-dimethylpentyl)triazole?
1-(4,4-dimethylpentyl)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)triazole is sourced from PubChem (CID 20774150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).