N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine

C17H26N4 — CID 81028003

IUPACN-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine
SMILESCn1ncnc1CCC(CNC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H26N4/c1-17(2,3)19-12-15(14-8-6-5-7-9-14)10-11-16-18-13-20-21(16)4/h5-9,13,15,19H,10-12H2,1-4H3
InChIKeyUQOLNPBCXPMDSG-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.92
Rot. Bonds6

About N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine

N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine (PubChem CID 81028003) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine
PubChem CID81028003
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine
SMILESCn1ncnc1CCC(CNC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H26N4/c1-17(2,3)19-12-15(14-8-6-5-7-9-14)10-11-16-18-13-20-21(16)4/h5-9,13,15,19H,10-12H2,1-4H3
InChIKeyUQOLNPBCXPMDSG-UHFFFAOYSA-N
XLogP2.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.92
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
1-[Cyclopentyl(phenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51089450
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 53499546
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 53500091
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1-phenylcyclobutyl)methyl]urea
CID 53500163
1-[[1-(4-Fluorophenyl)cyclopropyl]methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53500814
1-[[1-(4-Fluorophenyl)cyclopentyl]methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53503984

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine?
The IUPAC name of N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine (CID 81028003) is N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine?
The canonical SMILES for N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine is Cn1ncnc1CCC(CNC(C)(C)C)c1ccccc1.
What is the InChIKey of N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine?
The InChIKey is UQOLNPBCXPMDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-17(2,3)19-12-15(14-8-6-5-7-9-14)10-11-16-18-13-20-21(16)4/h5-9,13,15,19H,10-12H2,1-4H3.
What are the key properties of N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine?
N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine has a molecular weight of 286.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-phenylbutan-1-amine is sourced from PubChem (CID 81028003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).