2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine

C17H26N4 — CID 79013748

IUPAC2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
SMILESCCC(N)(Cc1ccccc1)Cc1ncnn1CC(C)C
InChIInChI=1S/C17H26N4/c1-4-17(18,10-15-8-6-5-7-9-15)11-16-19-13-20-21(16)12-14(2)3/h5-9,13-14H,4,10-12,18H2,1-3H3
InChIKeyQCSJWWYIRSJTCQ-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.83
Rot. Bonds7

About 2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine

2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine (PubChem CID 79013748) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
PubChem CID79013748
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
SMILESCCC(N)(Cc1ccccc1)Cc1ncnn1CC(C)C
InChIInChI=1S/C17H26N4/c1-4-17(18,10-15-8-6-5-7-9-15)11-16-19-13-20-21(16)12-14(2)3/h5-9,13-14H,4,10-12,18H2,1-3H3
InChIKeyQCSJWWYIRSJTCQ-UHFFFAOYSA-N
XLogP2.83
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-4H-1,2,4-triazole
CID 594447
4-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(2-phenylcyclopropyl)piperidine-1-carboxamide
CID 45270771
4-Benzyl-3-(2-methylpropyl)-1,2,4-triazole
CID 155527338
1-Methyl-3-phenethyl-1,2,4-triazole
CID 374341
US11433053, Example 14
CID 148336466
N-[2-(2-methylphenyl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 45830150
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 53500091
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylpiperidine-1-carboxamide
CID 53505079
3,5-Dimethyl-1-[[1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 53601707
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-phenylethyl)piperidine
CID 53609707
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-(3-phenylpropyl)piperidine
CID 53620361
1-[2-(4-Ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile
CID 56791137

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine?
The IUPAC name of 2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine (CID 79013748) is 2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine.
What is the SMILES notation for 2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine?
The canonical SMILES for 2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine is CCC(N)(Cc1ccccc1)Cc1ncnn1CC(C)C.
What is the InChIKey of 2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine?
The InChIKey is QCSJWWYIRSJTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-4-17(18,10-15-8-6-5-7-9-15)11-16-19-13-20-21(16)12-14(2)3/h5-9,13-14H,4,10-12,18H2,1-3H3.
What are the key properties of 2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine?
2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine has a molecular weight of 286.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine is sourced from PubChem (CID 79013748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).