4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one

C13H17N3O — CID 1487781

IUPAC4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H17N3O/c1-9-14-15-12(17)16(9)11-7-5-10(6-8-11)13(2,3)4/h5-8H,1-4H3,(H,15,17)
InChIKeyCYLLDWQGYSJIGX-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.17
Rot. Bonds1

About 4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one

4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 1487781) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID1487781
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H17N3O/c1-9-14-15-12(17)16(9)11-7-5-10(6-8-11)13(2,3)4/h5-8H,1-4H3,(H,15,17)
InChIKeyCYLLDWQGYSJIGX-UHFFFAOYSA-N
XLogP2.17
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 1487781) is 4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is CYLLDWQGYSJIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-14-15-12(17)16(9)11-7-5-10(6-8-11)13(2,3)4/h5-8H,1-4H3,(H,15,17).
What are the key properties of 4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 231.30 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 1487781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).