4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide

C22H25N5O2 — CID 38313833

IUPAC4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
SMILESCn1cnnc1-c1cccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H25N5O2/c1-22(2,3)17-10-8-15(9-11-17)21(29)23-13-19(28)25-18-7-5-6-16(12-18)20-26-24-14-27(20)4/h5-12,14H,13H2,1-4H3,(H,23,29)(H,25,28)
InChIKeyIWVGLOUQAVVJIP-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.15
Rot. Bonds5

About 4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide

4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide (PubChem CID 38313833) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
PubChem CID38313833
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
SMILESCn1cnnc1-c1cccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H25N5O2/c1-22(2,3)17-10-8-15(9-11-17)21(29)23-13-19(28)25-18-7-5-6-16(12-18)20-26-24-14-27(20)4/h5-12,14H,13H2,1-4H3,(H,23,29)(H,25,28)
InChIKeyIWVGLOUQAVVJIP-UHFFFAOYSA-N
XLogP3.15
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39032770
4-(methylsulfonylmethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39034668
4-tert-butyl-N-[2-(3-fluoroanilino)-2-oxoethyl]benzamide
CID 772126
4-hydroxy-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 79204969
3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
CID 78875761
4-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide;hydrochloride
CID 120560585
4-tert-butyl-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 27229119
3-(ethylamino)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 62837372
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
2-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 136579100
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 38314118
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide
CID 112733395

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide (CID 38313833) is 4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide is Cn1cnnc1-c1cccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide?
The InChIKey is IWVGLOUQAVVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-22(2,3)17-10-8-15(9-11-17)21(29)23-13-19(28)25-18-7-5-6-16(12-18)20-26-24-14-27(20)4/h5-12,14H,13H2,1-4H3,(H,23,29)(H,25,28).
What are the key properties of 4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide?
4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide has a molecular weight of 391.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 38313833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).