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

C25H33N5S — CID 73355434

IUPAC1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine
SMILESCC(C)(C)c1ccc(-c2nc(SCCCN3CCN(c4ccccc4)CC3)n[nH]2)cc1
InChIInChI=1S/C25H33N5S/c1-25(2,3)21-12-10-20(11-13-21)23-26-24(28-27-23)31-19-7-14-29-15-17-30(18-16-29)22-8-5-4-6-9-22/h4-6,8-13H,7,14-19H2,1-3H3,(H,26,27,28)
InChIKeyRBPCAJASKBJPTB-UHFFFAOYSA-N
MW435.64 g/mol
LogP5.07
Rot. Bonds7

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

1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine (PubChem CID 73355434) has the molecular formula C25H33N5S and a molecular weight of 435.64 g/mol. Its IUPAC name is 1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine
PubChem CID73355434
Molecular FormulaC25H33N5S
Molecular Weight435.64 g/mol
Exact Mass435.25
IUPAC Name1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine
SMILESCC(C)(C)c1ccc(-c2nc(SCCCN3CCN(c4ccccc4)CC3)n[nH]2)cc1
InChIInChI=1S/C25H33N5S/c1-25(2,3)21-12-10-20(11-13-21)23-26-24(28-27-23)31-19-7-14-29-15-17-30(18-16-29)22-8-5-4-6-9-22/h4-6,8-13H,7,14-19H2,1-3H3,(H,26,27,28)
InChIKeyRBPCAJASKBJPTB-UHFFFAOYSA-N
XLogP5.07
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
CID 135985971
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 35052035
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 19060613
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
N-(4-tert-butylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027175
N-(4-tert-butylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914417
N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19060639
1-[3-[1-tert-butyl-5-(4-methylphenyl)pyrazol-3-yl]propyl]-4-phenylpiperazine
CID 25065259
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 47152499
N-[4-(azepan-1-yl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582139
1-[3-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-3-yl]propyl]-4-phenylpiperazine
CID 25065874

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine?
The IUPAC name of 1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine (CID 73355434) is 1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine?
The canonical SMILES for 1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine is CC(C)(C)c1ccc(-c2nc(SCCCN3CCN(c4ccccc4)CC3)n[nH]2)cc1.
What is the InChIKey of 1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine?
The InChIKey is RBPCAJASKBJPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5S/c1-25(2,3)21-12-10-20(11-13-21)23-26-24(28-27-23)31-19-7-14-29-15-17-30(18-16-29)22-8-5-4-6-9-22/h4-6,8-13H,7,14-19H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine?
1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine has a molecular weight of 435.64 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine is sourced from PubChem (CID 73355434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).