3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide

C20H23N5O — CID 166319108

IUPAC3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
SMILESCC(C)(CC(=O)NCc1cccc(-n2cncn2)c1)c1ccc(N)cc1
InChIInChI=1S/C20H23N5O/c1-20(2,16-6-8-17(21)9-7-16)11-19(26)23-12-15-4-3-5-18(10-15)25-14-22-13-24-25/h3-10,13-14H,11-12,21H2,1-2H3,(H,23,26)
InChIKeyBQVBPXJEBPTZSP-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.83
Rot. Bonds6

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

3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide (PubChem CID 166319108) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
PubChem CID166319108
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
SMILESCC(C)(CC(=O)NCc1cccc(-n2cncn2)c1)c1ccc(N)cc1
InChIInChI=1S/C20H23N5O/c1-20(2,16-6-8-17(21)9-7-16)11-19(26)23-12-15-4-3-5-18(10-15)25-14-22-13-24-25/h3-10,13-14H,11-12,21H2,1-2H3,(H,23,26)
InChIKeyBQVBPXJEBPTZSP-UHFFFAOYSA-N
XLogP2.83
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(6-methyl-3-pyridinyl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167895237
1-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119781695
(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 124606786
3-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119781706
tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 124721804
tert-butyl (2R,3S)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 124721806
2-N,3-N-bis[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazine-2,3-diamine
CID 166216423
N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 63943267
N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119630093
2-thiomorpholin-3-yl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride
CID 119939028
N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119781726
3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid
CID 146087508

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The IUPAC name of 3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide (CID 166319108) is 3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for 3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for 3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide is CC(C)(CC(=O)NCc1cccc(-n2cncn2)c1)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
The InChIKey is BQVBPXJEBPTZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-20(2,16-6-8-17(21)9-7-16)11-19(26)23-12-15-4-3-5-18(10-15)25-14-22-13-24-25/h3-10,13-14H,11-12,21H2,1-2H3,(H,23,26).
What are the key properties of 3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide?
3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide has a molecular weight of 349.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 166319108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).