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

C16H18N6O — CID 69386688

IUPAC(3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)c1nc(Cc2ccccc2)nn1C(=O)n1cncn1
InChIInChI=1S/C16H18N6O/c1-16(2,3)14-19-13(9-12-7-5-4-6-8-12)20-22(14)15(23)21-11-17-10-18-21/h4-8,10-11H,9H2,1-3H3
InChIKeyJJOXUVVDKRRIOG-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.27
Rot. Bonds2

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

(3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69386688) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is (3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69386688
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name(3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)c1nc(Cc2ccccc2)nn1C(=O)n1cncn1
InChIInChI=1S/C16H18N6O/c1-16(2,3)14-19-13(9-12-7-5-4-6-8-12)20-22(14)15(23)21-11-17-10-18-21/h4-8,10-11H,9H2,1-3H3
InChIKeyJJOXUVVDKRRIOG-UHFFFAOYSA-N
XLogP2.27
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381202
(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382610
[3-benzyl-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381260
[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382391
[5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382464
[3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384200
[3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384777
[3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382735
(5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381587
[5-(2,2-dimethylpropyl)-3-(2-methylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69385994
[5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69383278
(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69384464

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69386688) is (3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is CC(C)(C)c1nc(Cc2ccccc2)nn1C(=O)n1cncn1.
What is the InChIKey of (3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is JJOXUVVDKRRIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-16(2,3)14-19-13(9-12-7-5-4-6-8-12)20-22(14)15(23)21-11-17-10-18-21/h4-8,10-11H,9H2,1-3H3.
What are the key properties of (3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 310.36 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69386688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).