4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide

C13H16N4O — CID 814667

IUPAC4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nn2cnnc2)cc1
InChIInChI=1S/C13H16N4O/c1-13(2,3)11-6-4-10(5-7-11)12(18)16-17-8-14-15-9-17/h4-9H,1-3H3,(H,16,18)
InChIKeyZRJMLTLTACZQTJ-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.96
Rot. Bonds2

About 4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide

4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 814667) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID814667
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nn2cnnc2)cc1
InChIInChI=1S/C13H16N4O/c1-13(2,3)11-6-4-10(5-7-11)12(18)16-17-8-14-15-9-17/h4-9H,1-3H3,(H,16,18)
InChIKeyZRJMLTLTACZQTJ-UHFFFAOYSA-N
XLogP1.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814664
4-methyl-N-4H-1,2,4-triazol-3-ylbenzamide
CID 871044
N-(1,2,4)Triazol-4-YL-benzamide
CID 676579
3-chloro-4-methyl-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 807494
4-Chloro-N-[1,2,4]triazol-4-yl-benzamide
CID 814676
2-Methyl-N-[1,2,4]triazol-4-yl-benzamide
CID 2247187
4-cyano-N-(1,2,4-triazol-4-yl)benzamide
CID 2409153
4-fluoro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814674
2-chloro-4-methyl-N-(1,2,4-triazol-4-yl)benzamide
CID 885905
2-methyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 576827
4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 595272
4-(3,4-dimethylbenzoyl)-4H-1,2,4-triazol-3-amine
CID 887464

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide (CID 814667) is 4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nn2cnnc2)cc1.
What is the InChIKey of 4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is ZRJMLTLTACZQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-13(2,3)11-6-4-10(5-7-11)12(18)16-17-8-14-15-9-17/h4-9H,1-3H3,(H,16,18).
What are the key properties of 4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide?
4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 244.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 814667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).