3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide

C17H23N5O2 — CID 46403524

IUPAC3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)CC(C)(C)C)cc1)n1cncn1
InChIInChI=1S/C17H23N5O2/c1-12(22-11-18-10-19-22)16(24)21-14-7-5-13(6-8-14)20-15(23)9-17(2,3)4/h5-8,10-12H,9H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyMDUADNBEPAPFBG-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.85
Rot. Bonds5

About 3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide

3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide (PubChem CID 46403524) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
PubChem CID46403524
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)CC(C)(C)C)cc1)n1cncn1
InChIInChI=1S/C17H23N5O2/c1-12(22-11-18-10-19-22)16(24)21-14-7-5-13(6-8-14)20-15(23)9-17(2,3)4/h5-8,10-12H,9H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyMDUADNBEPAPFBG-UHFFFAOYSA-N
XLogP2.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
N-[4-(3-pyridin-4-ylpropanoylamino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60509170
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42959524
N-[4-[3-(furan-2-yl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 43071004
3,3-dimethyl-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 26907229
N-[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42957341
N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride
CID 119848911
4-thiophen-2-yl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 42957346
(2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51948969
N-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 55653197

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide (CID 46403524) is 3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide is CC(C(=O)Nc1ccc(NC(=O)CC(C)(C)C)cc1)n1cncn1.
What is the InChIKey of 3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide?
The InChIKey is MDUADNBEPAPFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12(22-11-18-10-19-22)16(24)21-14-7-5-13(6-8-14)20-15(23)9-17(2,3)4/h5-8,10-12H,9H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of 3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide?
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide has a molecular weight of 329.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide is sourced from PubChem (CID 46403524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).