1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine

C26H35N5 — CID 154929675

IUPAC1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine
SMILESCn1nc(CN2CCN(CCc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35N5/c1-26(2,3)23-12-10-22(11-13-23)25-27-24(28-29(25)4)20-31-18-16-30(17-19-31)15-14-21-8-6-5-7-9-21/h5-13H,14-20H2,1-4H3
InChIKeyMSVBBOGITSMNBD-UHFFFAOYSA-N
MW417.60 g/mol
LogP4.14
Rot. Bonds6

About 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine

1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine (PubChem CID 154929675) has the molecular formula C26H35N5 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine.

Molecular Properties

Compound Name1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine
PubChem CID154929675
Molecular FormulaC26H35N5
Molecular Weight417.60 g/mol
Exact Mass417.29
IUPAC Name1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine
SMILESCn1nc(CN2CCN(CCc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35N5/c1-26(2,3)23-12-10-22(11-13-23)25-27-24(28-29(25)4)20-31-18-16-30(17-19-31)15-14-21-8-6-5-7-9-21/h5-13H,14-20H2,1-4H3
InChIKeyMSVBBOGITSMNBD-UHFFFAOYSA-N
XLogP4.14
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine with MolForge

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Related Compounds

5-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 9931685
N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine
CID 154929734
1-Benzyl-3,5-diphenyl-1,2,4-triazole
CID 856237
5-[4''-(2,5-Dibutyl-2H-[1,2,4]triazol-3-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 9823146
4-Methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11581555
1-[4-(5-Benzhydryltetrazol-1-yl)butyl]-4-benzylpiperazine
CID 137656433
1-Methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole
CID 150285231
4-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 151608461
5-(4-Cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 152658541
5-(2,3-dihydro-1H-inden-5-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 153610500
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 154929621
1-Benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine
CID 154929628

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine?
The IUPAC name of 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine (CID 154929675) is 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine.
What is the SMILES notation for 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine?
The canonical SMILES for 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine is Cn1nc(CN2CCN(CCc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine?
The InChIKey is MSVBBOGITSMNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5/c1-26(2,3)23-12-10-22(11-13-23)25-27-24(28-29(25)4)20-31-18-16-30(17-19-31)15-14-21-8-6-5-7-9-21/h5-13H,14-20H2,1-4H3.
What are the key properties of 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine?
1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine has a molecular weight of 417.60 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine is sourced from PubChem (CID 154929675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).