1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine

C26H29N5OS — CID 122154974

IUPAC1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine
SMILESCc1ccc(-c2nnc(N3CCN(Cc4ccccc4)CC3)n2CCOc2ccccc2)s1
InChIInChI=1S/C26H29N5OS/c1-21-12-13-24(33-21)25-27-28-26(31(25)18-19-32-23-10-6-3-7-11-23)30-16-14-29(15-17-30)20-22-8-4-2-5-9-22/h2-13H,14-20H2,1H3
InChIKeyQNJVRBLRGARFBM-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.72
Rot. Bonds8

About 1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine

1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine (PubChem CID 122154974) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine
PubChem CID122154974
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine
SMILESCc1ccc(-c2nnc(N3CCN(Cc4ccccc4)CC3)n2CCOc2ccccc2)s1
InChIInChI=1S/C26H29N5OS/c1-21-12-13-24(33-21)25-27-28-26(31(25)18-19-32-23-10-6-3-7-11-23)30-16-14-29(15-17-30)20-22-8-4-2-5-9-22/h2-13H,14-20H2,1H3
InChIKeyQNJVRBLRGARFBM-UHFFFAOYSA-N
XLogP4.72
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of 1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine (CID 122154974) is 1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for 1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for 1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine is Cc1ccc(-c2nnc(N3CCN(Cc4ccccc4)CC3)n2CCOc2ccccc2)s1.
What is the InChIKey of 1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine?
The InChIKey is QNJVRBLRGARFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-21-12-13-24(33-21)25-27-28-26(31(25)18-19-32-23-10-6-3-7-11-23)30-16-14-29(15-17-30)20-22-8-4-2-5-9-22/h2-13H,14-20H2,1H3.
What are the key properties of 1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine?
1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine has a molecular weight of 459.62 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[5-(5-methylthiophen-2-yl)-4-(2-phenoxyethyl)-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 122154974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).