5-(2,2-dimethylpentyl)-1H-1,2,4-triazole

C9H17N3 — CID 70291611

IUPAC5-(2,2-dimethylpentyl)-1H-1,2,4-triazole
SMILESCCCC(C)(C)Cc1ncn[nH]1
InChIInChI=1S/C9H17N3/c1-4-5-9(2,3)6-8-10-7-11-12-8/h7H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyWZAGHIIUHJQRTJ-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.17
Rot. Bonds4

About 5-(2,2-dimethylpentyl)-1H-1,2,4-triazole

5-(2,2-dimethylpentyl)-1H-1,2,4-triazole (PubChem CID 70291611) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 5-(2,2-dimethylpentyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,2-dimethylpentyl)-1H-1,2,4-triazole
PubChem CID70291611
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name5-(2,2-dimethylpentyl)-1H-1,2,4-triazole
SMILESCCCC(C)(C)Cc1ncn[nH]1
InChIInChI=1S/C9H17N3/c1-4-5-9(2,3)6-8-10-7-11-12-8/h7H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyWZAGHIIUHJQRTJ-UHFFFAOYSA-N
XLogP2.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpentyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2,2-dimethylpentyl)-1H-1,2,4-triazole (CID 70291611) is 5-(2,2-dimethylpentyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2,2-dimethylpentyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2,2-dimethylpentyl)-1H-1,2,4-triazole is CCCC(C)(C)Cc1ncn[nH]1.
What is the InChIKey of 5-(2,2-dimethylpentyl)-1H-1,2,4-triazole?
The InChIKey is WZAGHIIUHJQRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-5-9(2,3)6-8-10-7-11-12-8/h7H,4-6H2,1-3H3,(H,10,11,12).
What are the key properties of 5-(2,2-dimethylpentyl)-1H-1,2,4-triazole?
5-(2,2-dimethylpentyl)-1H-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpentyl)-1H-1,2,4-triazole is sourced from PubChem (CID 70291611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).