(5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

C10H14N6O — CID 69381741

IUPAC(5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc(C(C)(C)C)n(C(=O)n2cncn2)n1
InChIInChI=1S/C10H14N6O/c1-7-13-8(10(2,3)4)16(14-7)9(17)15-6-11-5-12-15/h5-6H,1-4H3
InChIKeyBLBDURSTUMCINY-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.99
Rot. Bonds

About (5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

(5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381741) has the molecular formula C10H14N6O and a molecular weight of 234.26 g/mol. Its IUPAC name is (5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69381741
Molecular FormulaC10H14N6O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name(5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc(C(C)(C)C)n(C(=O)n2cncn2)n1
InChIInChI=1S/C10H14N6O/c1-7-13-8(10(2,3)4)16(14-7)9(17)15-6-11-5-12-15/h5-6H,1-4H3
InChIKeyBLBDURSTUMCINY-UHFFFAOYSA-N
XLogP0.99
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(2-Methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381122
(5-Fluoro-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381134
[5-Methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381395
[5-(2,2-Dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381567
(3-Fluoro-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381734
[5-Pentyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381830
(5-Fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381856
[3-Ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381875
[3-Pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382046
(3-Fluoro-5-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382248
(3-Butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382274
[3-(2,2-Dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382391

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69381741) is (5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is Cc1nc(C(C)(C)C)n(C(=O)n2cncn2)n1.
What is the InChIKey of (5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is BLBDURSTUMCINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O/c1-7-13-8(10(2,3)4)16(14-7)9(17)15-6-11-5-12-15/h5-6H,1-4H3.
What are the key properties of (5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 234.26 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-methyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).