3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole

C9H17N3 — CID 69385060

IUPAC3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1CC(C)(C)C
InChIInChI=1S/C9H17N3/c1-5-12-7-10-11-8(12)6-9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyNPWNGUXDCHFXOB-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.89
Rot. Bonds2

About 3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole

3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole (PubChem CID 69385060) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole
PubChem CID69385060
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1CC(C)(C)C
InChIInChI=1S/C9H17N3/c1-5-12-7-10-11-8(12)6-9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyNPWNGUXDCHFXOB-UHFFFAOYSA-N
XLogP1.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole (CID 69385060) is 3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole is CCn1cnnc1CC(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole?
The InChIKey is NPWNGUXDCHFXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-5-12-7-10-11-8(12)6-9(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole?
3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 69385060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).