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

C24H31N5 — CID 154929866

IUPAC1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine
SMILESCn1nc(CN2CCN(c3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H31N5/c1-24(2,3)20-12-10-19(11-13-20)23-25-22(26-27(23)4)18-28-14-16-29(17-15-28)21-8-6-5-7-9-21/h5-13H,14-18H2,1-4H3
InChIKeyADNWKOLBPRHQQM-UHFFFAOYSA-N
MW389.55 g/mol
LogP4.10
Rot. Bonds4

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

1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine (PubChem CID 154929866) has the molecular formula C24H31N5 and a molecular weight of 389.55 g/mol. Its IUPAC name is 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine
PubChem CID154929866
Molecular FormulaC24H31N5
Molecular Weight389.55 g/mol
Exact Mass389.26
IUPAC Name1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine
SMILESCn1nc(CN2CCN(c3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H31N5/c1-24(2,3)20-12-10-19(11-13-20)23-25-22(26-27(23)4)18-28-14-16-29(17-15-28)21-8-6-5-7-9-21/h5-13H,14-18H2,1-4H3
InChIKeyADNWKOLBPRHQQM-UHFFFAOYSA-N
XLogP4.10
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine?
The IUPAC name of 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine (CID 154929866) is 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine is Cn1nc(CN2CCN(c3ccccc3)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-phenylpiperazine?
The InChIKey is ADNWKOLBPRHQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5/c1-24(2,3)20-12-10-19(11-13-20)23-25-22(26-27(23)4)18-28-14-16-29(17-15-28)21-8-6-5-7-9-21/h5-13H,14-18H2,1-4H3.
What are the key properties of 1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine?
1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpiperazine has a molecular weight of 389.55 g/mol, XLogP of 4.10, 4 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-phenylpiperazine is sourced from PubChem (CID 154929866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).