4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide

C13H16N4O — CID 595272

IUPAC4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C13H16N4O/c1-13(2,3)10-6-4-9(5-7-10)11(18)16-12-14-8-15-17-12/h4-8H,1-3H3,(H2,14,15,16,17,18)
InChIKeyQTWFVXYPXUVZHJ-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.35
Rot. Bonds2

About 4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide

4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 595272) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID595272
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C13H16N4O/c1-13(2,3)10-6-4-9(5-7-10)11(18)16-12-14-8-15-17-12/h4-8H,1-3H3,(H2,14,15,16,17,18)
InChIKeyQTWFVXYPXUVZHJ-UHFFFAOYSA-N
XLogP2.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 595272) is 4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is QTWFVXYPXUVZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-13(2,3)10-6-4-9(5-7-10)11(18)16-12-14-8-15-17-12/h4-8H,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide?
4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 244.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 595272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).