4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole

C9H17N3 — CID 154985690

IUPAC4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole
SMILESCCCC(C)(C)c1nncn1C
InChIInChI=1S/C9H17N3/c1-5-6-9(2,3)8-11-10-7-12(8)4/h7H,5-6H2,1-4H3
InChIKeyHCQRUUGYJLNVSV-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.89
Rot. Bonds3

About 4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole

4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole (PubChem CID 154985690) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole
PubChem CID154985690
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole
SMILESCCCC(C)(C)c1nncn1C
InChIInChI=1S/C9H17N3/c1-5-6-9(2,3)8-11-10-7-12(8)4/h7H,5-6H2,1-4H3
InChIKeyHCQRUUGYJLNVSV-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole (CID 154985690) is 4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole is CCCC(C)(C)c1nncn1C.
What is the InChIKey of 4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole?
The InChIKey is HCQRUUGYJLNVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-5-6-9(2,3)8-11-10-7-12(8)4/h7H,5-6H2,1-4H3.
What are the key properties of 4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole?
4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 154985690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).