4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole

C10H21N3 — CID 69381476

IUPAC4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole
SMILESCCCC1N(C)N=CN1C(C)(C)C
InChIInChI=1S/C10H21N3/c1-6-7-9-12(5)11-8-13(9)10(2,3)4/h8-9H,6-7H2,1-5H3
InChIKeyWLUZNVKQTADODR-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.10
Rot. Bonds2

About 4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole

4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole (PubChem CID 69381476) has the molecular formula C10H21N3 and a molecular weight of 183.30 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole
PubChem CID69381476
Molecular FormulaC10H21N3
Molecular Weight183.30 g/mol
Exact Mass183.17
IUPAC Name4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole
SMILESCCCC1N(C)N=CN1C(C)(C)C
InChIInChI=1S/C10H21N3/c1-6-7-9-12(5)11-8-13(9)10(2,3)4/h8-9H,6-7H2,1-5H3
InChIKeyWLUZNVKQTADODR-UHFFFAOYSA-N
XLogP2.10
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole (CID 69381476) is 4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole is CCCC1N(C)N=CN1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole?
The InChIKey is WLUZNVKQTADODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3/c1-6-7-9-12(5)11-8-13(9)10(2,3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole?
4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole has a molecular weight of 183.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-3-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69381476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).